N-(4-aminobutyl)-5-(cyclohexylmethylamino)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-[2-(4-aminophenyl)ethyl]-3-(3-methylbutyl)benzimidazol-2-one;6-[1-(cyclohexylmethyl)triazol-4-yl]hexan-1-amine;1-(3-methylbutyl)-3-[2-[4-(propan-2-ylamino)phenyl]ethyl]benzimidazol-2-one;6-[4-(3-methylbutyl)triazol-1-yl]hexan-1-amine

C117H199N25O9S2 — CID 157226873

IUPACN-(4-aminobutyl)-5-(cyclohexylmethylamino)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-[2-(4-aminophenyl)ethyl]-3-(3-methylbutyl)benzimidazol-2-one;6-[1-(cyclohexylmethyl)triazol-4-yl]hexan-1-amine;1-(3-methylbutyl)-3-[2-[4-(propan-2-ylamino)phenyl]ethyl]benzimidazol-2-one;6-[4-(3-methylbutyl)triazol-1-yl]hexan-1-amine
SMILESCC(C)CCN1C(C(=O)NCCCCCCN)CCS1(=O)=O.CC(C)CCNC(=O)C1CCS(=O)(=O)N1CCCCCCN.CC(C)CCc1cn(CCCCCCN)nn1.CC(C)CCn1c(=O)n(CCc2ccc(N)cc2)c2ccccc21.CC(C)CCn1c(=O)n(CCc2ccc(NC(C)C)cc2)c2ccccc21.NCCCCCCc1cn(CC2CCCCC2)nn1.NCCCCNC(=O)c1cnc(NCC2CCCCC2)cn1
InChIInChI=1S/C23H31N3O.C20H25N3O.C16H27N5O.C15H28N4.2C15H31N3O3S.C13H26N4/c1-17(2)13-15-25-21-7-5-6-8-22(21)26(23(25)27)16-14-19-9-11-20(12-10-19)24-18(3)4;1-15(2)11-13-22-18-5-3-4-6-19(18)23(20(22)24)14-12-16-7-9-17(21)10-8-16;17-8-4-5-9-18-16(22)14-11-21-15(12-19-14)20-10-13-6-2-1-3-7-13;16-11-7-2-1-6-10-15-13-19(18-17-15)12-14-8-4-3-5-9-14;1-13(2)7-10-17-15(19)14-8-12-22(20,21)18(14)11-6-4-3-5-9-16;1-13(2)7-11-18-14(8-12-22(18,20)21)15(19)17-10-6-4-3-5-9-16;1-12(2)7-8-13-11-17(16-15-13)10-6-4-3-5-9-14/h5-12,17-18,24H,13-16H2,1-4H3;3-10,15H,11-14,21H2,1-2H3;11-13H,1-10,17H2,(H,18,22)(H,20,21);13-14H,1-12,16H2;2*13-14H,3-12,16H2,1-2H3,(H,17,19);11-12H,3-10,14H2,1-2H3
InChIKeyATQIJTDWRUTUTF-UHFFFAOYSA-N
MW2164.18 g/mol
LogP17.97
Rot. Bonds59

About N-(4-aminobutyl)-5-(cyclohexylmethylamino)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-[2-(4-aminophenyl)ethyl]-3-(3-methylbutyl)benzimidazol-2-one;6-[1-(cyclohexylmethyl)triazol-4-yl]hexan-1-amine;1-(3-methylbutyl)-3-[2-[4-(propan-2-ylamino)phenyl]ethyl]benzimidazol-2-one;6-[4-(3-methylbutyl)triazol-1-yl]hexan-1-amine

N-(4-aminobutyl)-5-(cyclohexylmethylamino)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-[2-(4-aminophenyl)ethyl]-3-(3-methylbutyl)benzimidazol-2-one;6-[1-(cyclohexylmethyl)triazol-4-yl]hexan-1-amine;1-(3-methylbutyl)-3-[2-[4-(propan-2-ylamino)phenyl]ethyl]benzimidazol-2-one;6-[4-(3-methylbutyl)triazol-1-yl]hexan-1-amine (PubChem CID 157226873) has the molecular formula C117H199N25O9S2 and a molecular weight of 2164.18 g/mol. Its IUPAC name is N-(4-aminobutyl)-5-(cyclohexylmethylamino)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-[2-(4-aminophenyl)ethyl]-3-(3-methylbutyl)benzimidazol-2-one;6-[1-(cyclohexylmethyl)triazol-4-yl]hexan-1-amine;1-(3-methylbutyl)-3-[2-[4-(propan-2-ylamino)phenyl]ethyl]benzimidazol-2-one;6-[4-(3-methylbutyl)triazol-1-yl]hexan-1-amine.

Molecular Properties

Compound NameN-(4-aminobutyl)-5-(cyclohexylmethylamino)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-[2-(4-aminophenyl)ethyl]-3-(3-methylbutyl)benzimidazol-2-one;6-[1-(cyclohexylmethyl)triazol-4-yl]hexan-1-amine;1-(3-methylbutyl)-3-[2-[4-(propan-2-ylamino)phenyl]ethyl]benzimidazol-2-one;6-[4-(3-methylbutyl)triazol-1-yl]hexan-1-amine
PubChem CID157226873
Molecular FormulaC117H199N25O9S2
Molecular Weight2164.18 g/mol
Exact Mass2162.53
IUPAC NameN-(4-aminobutyl)-5-(cyclohexylmethylamino)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-[2-(4-aminophenyl)ethyl]-3-(3-methylbutyl)benzimidazol-2-one;6-[1-(cyclohexylmethyl)triazol-4-yl]hexan-1-amine;1-(3-methylbutyl)-3-[2-[4-(propan-2-ylamino)phenyl]ethyl]benzimidazol-2-one;6-[4-(3-methylbutyl)triazol-1-yl]hexan-1-amine
SMILESCC(C)CCN1C(C(=O)NCCCCCCN)CCS1(=O)=O.CC(C)CCNC(=O)C1CCS(=O)(=O)N1CCCCCCN.CC(C)CCc1cn(CCCCCCN)nn1.CC(C)CCn1c(=O)n(CCc2ccc(N)cc2)c2ccccc21.CC(C)CCn1c(=O)n(CCc2ccc(NC(C)C)cc2)c2ccccc21.NCCCCCCc1cn(CC2CCCCC2)nn1.NCCCCNC(=O)c1cnc(NCC2CCCCC2)cn1
InChIInChI=1S/C23H31N3O.C20H25N3O.C16H27N5O.C15H28N4.2C15H31N3O3S.C13H26N4/c1-17(2)13-15-25-21-7-5-6-8-22(21)26(23(25)27)16-14-19-9-11-20(12-10-19)24-18(3)4;1-15(2)11-13-22-18-5-3-4-6-19(18)23(20(22)24)14-12-16-7-9-17(21)10-8-16;17-8-4-5-9-18-16(22)14-11-21-15(12-19-14)20-10-13-6-2-1-3-7-13;16-11-7-2-1-6-10-15-13-19(18-17-15)12-14-8-4-3-5-9-14;1-13(2)7-10-17-15(19)14-8-12-22(20,21)18(14)11-6-4-3-5-9-16;1-13(2)7-11-18-14(8-12-22(18,20)21)15(19)17-10-6-4-3-5-9-16;1-12(2)7-8-13-11-17(16-15-13)10-6-4-3-5-9-14/h5-12,17-18,24H,13-16H2,1-4H3;3-10,15H,11-14,21H2,1-2H3;11-13H,1-10,17H2,(H,18,22)(H,20,21);13-14H,1-12,16H2;2*13-14H,3-12,16H2,1-2H3,(H,17,19);11-12H,3-10,14H2,1-2H3
InChIKeyATQIJTDWRUTUTF-UHFFFAOYSA-N
XLogP17.97
TPSA483.30 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds59
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002164.18
LogP ≤ 517.97
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-(4-aminobutyl)-5-(cyclohexylmethylamino)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-[2-(4-aminophenyl)ethyl]-3-(3-methylbutyl)benzimidazol-2-one;6-[1-(cyclohexylmethyl)triazol-4-yl]hexan-1-amine;1-(3-methylbutyl)-3-[2-[4-(propan-2-ylamino)phenyl]ethyl]benzimidazol-2-one;6-[4-(3-methylbutyl)triazol-1-yl]hexan-1-amine with MolForge

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Related Compounds

N-(4-aminobutyl)-6-(2-methylpropylamino)pyridine-3-carboxamide;5-[4-(2-aminoethyl)piperidin-1-yl]-N-(2-cyclohexylethyl)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(2-cyclohexylethyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(2-cyclohexylethyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-(6-aminohexyl)-N-(cyclohexylmethyl)pyrrole-2-carboxamide;N-(6-aminohexyl)-1-(cyclohexylmethyl)pyrrole-2-carboxamide;5-(cyclohexylmethylamino)-N-(2-piperidin-4-ylethyl)pyrazine-2-carboxamide
CID 157086339

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-5-(cyclohexylmethylamino)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-[2-(4-aminophenyl)ethyl]-3-(3-methylbutyl)benzimidazol-2-one;6-[1-(cyclohexylmethyl)triazol-4-yl]hexan-1-amine;1-(3-methylbutyl)-3-[2-[4-(propan-2-ylamino)phenyl]ethyl]benzimidazol-2-one;6-[4-(3-methylbutyl)triazol-1-yl]hexan-1-amine?
The IUPAC name of N-(4-aminobutyl)-5-(cyclohexylmethylamino)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-[2-(4-aminophenyl)ethyl]-3-(3-methylbutyl)benzimidazol-2-one;6-[1-(cyclohexylmethyl)triazol-4-yl]hexan-1-amine;1-(3-methylbutyl)-3-[2-[4-(propan-2-ylamino)phenyl]ethyl]benzimidazol-2-one;6-[4-(3-methylbutyl)triazol-1-yl]hexan-1-amine (CID 157226873) is N-(4-aminobutyl)-5-(cyclohexylmethylamino)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-[2-(4-aminophenyl)ethyl]-3-(3-methylbutyl)benzimidazol-2-one;6-[1-(cyclohexylmethyl)triazol-4-yl]hexan-1-amine;1-(3-methylbutyl)-3-[2-[4-(propan-2-ylamino)phenyl]ethyl]benzimidazol-2-one;6-[4-(3-methylbutyl)triazol-1-yl]hexan-1-amine.
What is the SMILES notation for N-(4-aminobutyl)-5-(cyclohexylmethylamino)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-[2-(4-aminophenyl)ethyl]-3-(3-methylbutyl)benzimidazol-2-one;6-[1-(cyclohexylmethyl)triazol-4-yl]hexan-1-amine;1-(3-methylbutyl)-3-[2-[4-(propan-2-ylamino)phenyl]ethyl]benzimidazol-2-one;6-[4-(3-methylbutyl)triazol-1-yl]hexan-1-amine?
The canonical SMILES for N-(4-aminobutyl)-5-(cyclohexylmethylamino)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-[2-(4-aminophenyl)ethyl]-3-(3-methylbutyl)benzimidazol-2-one;6-[1-(cyclohexylmethyl)triazol-4-yl]hexan-1-amine;1-(3-methylbutyl)-3-[2-[4-(propan-2-ylamino)phenyl]ethyl]benzimidazol-2-one;6-[4-(3-methylbutyl)triazol-1-yl]hexan-1-amine is CC(C)CCN1C(C(=O)NCCCCCCN)CCS1(=O)=O.CC(C)CCNC(=O)C1CCS(=O)(=O)N1CCCCCCN.CC(C)CCc1cn(CCCCCCN)nn1.CC(C)CCn1c(=O)n(CCc2ccc(N)cc2)c2ccccc21.CC(C)CCn1c(=O)n(CCc2ccc(NC(C)C)cc2)c2ccccc21.NCCCCCCc1cn(CC2CCCCC2)nn1.NCCCCNC(=O)c1cnc(NCC2CCCCC2)cn1.
What is the InChIKey of N-(4-aminobutyl)-5-(cyclohexylmethylamino)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-[2-(4-aminophenyl)ethyl]-3-(3-methylbutyl)benzimidazol-2-one;6-[1-(cyclohexylmethyl)triazol-4-yl]hexan-1-amine;1-(3-methylbutyl)-3-[2-[4-(propan-2-ylamino)phenyl]ethyl]benzimidazol-2-one;6-[4-(3-methylbutyl)triazol-1-yl]hexan-1-amine?
The InChIKey is ATQIJTDWRUTUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O.C20H25N3O.C16H27N5O.C15H28N4.2C15H31N3O3S.C13H26N4/c1-17(2)13-15-25-21-7-5-6-8-22(21)26(23(25)27)16-14-19-9-11-20(12-10-19)24-18(3)4;1-15(2)11-13-22-18-5-3-4-6-19(18)23(20(22)24)14-12-16-7-9-17(21)10-8-16;17-8-4-5-9-18-16(22)14-11-21-15(12-19-14)20-10-13-6-2-1-3-7-13;16-11-7-2-1-6-10-15-13-19(18-17-15)12-14-8-4-3-5-9-14;1-13(2)7-10-17-15(19)14-8-12-22(20,21)18(14)11-6-4-3-5-9-16;1-13(2)7-11-18-14(8-12-22(18,20)21)15(19)17-10-6-4-3-5-9-16;1-12(2)7-8-13-11-17(16-15-13)10-6-4-3-5-9-14/h5-12,17-18,24H,13-16H2,1-4H3;3-10,15H,11-14,21H2,1-2H3;11-13H,1-10,17H2,(H,18,22)(H,20,21);13-14H,1-12,16H2;2*13-14H,3-12,16H2,1-2H3,(H,17,19);11-12H,3-10,14H2,1-2H3.
What are the key properties of N-(4-aminobutyl)-5-(cyclohexylmethylamino)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-[2-(4-aminophenyl)ethyl]-3-(3-methylbutyl)benzimidazol-2-one;6-[1-(cyclohexylmethyl)triazol-4-yl]hexan-1-amine;1-(3-methylbutyl)-3-[2-[4-(propan-2-ylamino)phenyl]ethyl]benzimidazol-2-one;6-[4-(3-methylbutyl)triazol-1-yl]hexan-1-amine?
N-(4-aminobutyl)-5-(cyclohexylmethylamino)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-[2-(4-aminophenyl)ethyl]-3-(3-methylbutyl)benzimidazol-2-one;6-[1-(cyclohexylmethyl)triazol-4-yl]hexan-1-amine;1-(3-methylbutyl)-3-[2-[4-(propan-2-ylamino)phenyl]ethyl]benzimidazol-2-one;6-[4-(3-methylbutyl)triazol-1-yl]hexan-1-amine has a molecular weight of 2164.18 g/mol, XLogP of 17.97, 59 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-5-(cyclohexylmethylamino)pyrazine-2-carboxamide;2-(6-aminohexyl)-N-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide;1-[2-(4-aminophenyl)ethyl]-3-(3-methylbutyl)benzimidazol-2-one;6-[1-(cyclohexylmethyl)triazol-4-yl]hexan-1-amine;1-(3-methylbutyl)-3-[2-[4-(propan-2-ylamino)phenyl]ethyl]benzimidazol-2-one;6-[4-(3-methylbutyl)triazol-1-yl]hexan-1-amine is sourced from PubChem (CID 157226873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).