N-(1H-benzimidazol-2-ylmethyl)-3-bromo-4-fluoro-N-propylbenzamide;N-[(1-but-3-enyl-3-propylbenzimidazol-3-ium-2-yl)methyl]-3-iodo-N-propylbenzamide;N-[(5-chloro-3-propyl-1H-benzimidazol-3-ium-2-yl)methyl]-3,4-difluoro-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3,4-dimethyl-N-propylbenzamide;2-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1-(3-iodophenyl)pent-4-en-1-one;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide

C131H147BrCl4F3I2N17O6+2 — CID 157061978

IUPACN-(1H-benzimidazol-2-ylmethyl)-3-bromo-4-fluoro-N-propylbenzamide;N-[(1-but-3-enyl-3-propylbenzimidazol-3-ium-2-yl)methyl]-3-iodo-N-propylbenzamide;N-[(5-chloro-3-propyl-1H-benzimidazol-3-ium-2-yl)methyl]-3,4-difluoro-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3,4-dimethyl-N-propylbenzamide;2-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1-(3-iodophenyl)pent-4-en-1-one;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide
SMILESC=CCC(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1cccc(I)c1.C=CCCn1c(CN(CCC)C(=O)c2cccc(I)c2)[n+](CCC)c2ccccc21.CCCN(Cc1[nH]c2ccc(Cl)cc2[n+]1CCC)C(=O)c1ccc(F)c(F)c1.CCCN(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1ccc(C)c(C)c1.CCCN(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1cccc(C)c1.CCCN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C25H31IN3O.C23H28ClN3O.C22H22ClIN2O.C22H26ClN3O.C21H22ClF2N3O.C18H17BrFN3O/c1-4-7-17-29-23-14-9-8-13-22(23)28(16-6-3)24(29)19-27(15-5-2)25(30)20-11-10-12-21(26)18-20;1-5-11-26(23(28)18-8-7-16(3)17(4)13-18)15-22-25-20-10-9-19(24)14-21(20)27(22)12-6-2;1-3-6-15(22(27)16-7-5-8-18(24)12-16)13-21-25-19-10-9-17(23)14-20(19)26(21)11-4-2;1-4-11-25(22(27)17-8-6-7-16(3)13-17)15-21-24-19-10-9-18(23)14-20(19)26(21)12-5-2;1-3-9-26(21(28)14-5-7-16(23)17(24)11-14)13-20-25-18-8-6-15(22)12-19(18)27(20)10-4-2;1-2-9-23(18(24)12-7-8-14(20)13(19)10-12)11-17-21-15-5-3-4-6-16(15)22-17/h4,8-14,18H,1,5-7,15-17,19H2,2-3H3;7-10,13-14H,5-6,11-12,15H2,1-4H3;3,5,7-10,12,14-15H,1,4,6,11,13H2,2H3;6-10,13-14H,4-5,11-12,15H2,1-3H3;5-8,11-12H,3-4,9-10,13H2,1-2H3;3-8,10H,2,9,11H2,1H3,(H,21,22)/q+1;;;;;/p+1
InChIKeyYWRSUKUHELWSLX-UHFFFAOYSA-O
MW2588.25 g/mol
LogP32.49
Rot. Bonds44

About N-(1H-benzimidazol-2-ylmethyl)-3-bromo-4-fluoro-N-propylbenzamide;N-[(1-but-3-enyl-3-propylbenzimidazol-3-ium-2-yl)methyl]-3-iodo-N-propylbenzamide;N-[(5-chloro-3-propyl-1H-benzimidazol-3-ium-2-yl)methyl]-3,4-difluoro-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3,4-dimethyl-N-propylbenzamide;2-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1-(3-iodophenyl)pent-4-en-1-one;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide

N-(1H-benzimidazol-2-ylmethyl)-3-bromo-4-fluoro-N-propylbenzamide;N-[(1-but-3-enyl-3-propylbenzimidazol-3-ium-2-yl)methyl]-3-iodo-N-propylbenzamide;N-[(5-chloro-3-propyl-1H-benzimidazol-3-ium-2-yl)methyl]-3,4-difluoro-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3,4-dimethyl-N-propylbenzamide;2-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1-(3-iodophenyl)pent-4-en-1-one;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide (PubChem CID 157061978) has the molecular formula C131H147BrCl4F3I2N17O6+2 and a molecular weight of 2588.25 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-3-bromo-4-fluoro-N-propylbenzamide;N-[(1-but-3-enyl-3-propylbenzimidazol-3-ium-2-yl)methyl]-3-iodo-N-propylbenzamide;N-[(5-chloro-3-propyl-1H-benzimidazol-3-ium-2-yl)methyl]-3,4-difluoro-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3,4-dimethyl-N-propylbenzamide;2-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1-(3-iodophenyl)pent-4-en-1-one;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-3-bromo-4-fluoro-N-propylbenzamide;N-[(1-but-3-enyl-3-propylbenzimidazol-3-ium-2-yl)methyl]-3-iodo-N-propylbenzamide;N-[(5-chloro-3-propyl-1H-benzimidazol-3-ium-2-yl)methyl]-3,4-difluoro-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3,4-dimethyl-N-propylbenzamide;2-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1-(3-iodophenyl)pent-4-en-1-one;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide
PubChem CID157061978
Molecular FormulaC131H147BrCl4F3I2N17O6+2
Molecular Weight2588.25 g/mol
Exact Mass2583.77
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-3-bromo-4-fluoro-N-propylbenzamide;N-[(1-but-3-enyl-3-propylbenzimidazol-3-ium-2-yl)methyl]-3-iodo-N-propylbenzamide;N-[(5-chloro-3-propyl-1H-benzimidazol-3-ium-2-yl)methyl]-3,4-difluoro-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3,4-dimethyl-N-propylbenzamide;2-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1-(3-iodophenyl)pent-4-en-1-one;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide
SMILESC=CCC(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1cccc(I)c1.C=CCCn1c(CN(CCC)C(=O)c2cccc(I)c2)[n+](CCC)c2ccccc21.CCCN(Cc1[nH]c2ccc(Cl)cc2[n+]1CCC)C(=O)c1ccc(F)c(F)c1.CCCN(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1ccc(C)c(C)c1.CCCN(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1cccc(C)c1.CCCN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C25H31IN3O.C23H28ClN3O.C22H22ClIN2O.C22H26ClN3O.C21H22ClF2N3O.C18H17BrFN3O/c1-4-7-17-29-23-14-9-8-13-22(23)28(16-6-3)24(29)19-27(15-5-2)25(30)20-11-10-12-21(26)18-20;1-5-11-26(23(28)18-8-7-16(3)17(4)13-18)15-22-25-20-10-9-19(24)14-21(20)27(22)12-6-2;1-3-6-15(22(27)16-7-5-8-18(24)12-16)13-21-25-19-10-9-17(23)14-20(19)26(21)11-4-2;1-4-11-25(22(27)17-8-6-7-16(3)13-17)15-21-24-19-10-9-18(23)14-20(19)26(21)12-5-2;1-3-9-26(21(28)14-5-7-16(23)17(24)11-14)13-20-25-18-8-6-15(22)12-19(18)27(20)10-4-2;1-2-9-23(18(24)12-7-8-14(20)13(19)10-12)11-17-21-15-5-3-4-6-16(15)22-17/h4,8-14,18H,1,5-7,15-17,19H2,2-3H3;7-10,13-14H,5-6,11-12,15H2,1-4H3;3,5,7-10,12,14-15H,1,4,6,11,13H2,2H3;6-10,13-14H,4-5,11-12,15H2,1-3H3;5-8,11-12H,3-4,9-10,13H2,1-2H3;3-8,10H,2,9,11H2,1H3,(H,21,22)/q+1;;;;;/p+1
InChIKeyYWRSUKUHELWSLX-UHFFFAOYSA-O
XLogP32.49
TPSA229.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds44
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002588.25
LogP ≤ 532.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-bromo-4-fluoro-N-propylbenzamide;N-[(1-but-3-enyl-3-propylbenzimidazol-3-ium-2-yl)methyl]-3-iodo-N-propylbenzamide;N-[(5-chloro-3-propyl-1H-benzimidazol-3-ium-2-yl)methyl]-3,4-difluoro-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3,4-dimethyl-N-propylbenzamide;2-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1-(3-iodophenyl)pent-4-en-1-one;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-bromo-4-fluoro-N-propylbenzamide;N-[(1-but-3-enyl-3-propylbenzimidazol-3-ium-2-yl)methyl]-3-iodo-N-propylbenzamide;N-[(5-chloro-3-propyl-1H-benzimidazol-3-ium-2-yl)methyl]-3,4-difluoro-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3,4-dimethyl-N-propylbenzamide;2-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1-(3-iodophenyl)pent-4-en-1-one;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide (CID 157061978) is N-(1H-benzimidazol-2-ylmethyl)-3-bromo-4-fluoro-N-propylbenzamide;N-[(1-but-3-enyl-3-propylbenzimidazol-3-ium-2-yl)methyl]-3-iodo-N-propylbenzamide;N-[(5-chloro-3-propyl-1H-benzimidazol-3-ium-2-yl)methyl]-3,4-difluoro-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3,4-dimethyl-N-propylbenzamide;2-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1-(3-iodophenyl)pent-4-en-1-one;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-3-bromo-4-fluoro-N-propylbenzamide;N-[(1-but-3-enyl-3-propylbenzimidazol-3-ium-2-yl)methyl]-3-iodo-N-propylbenzamide;N-[(5-chloro-3-propyl-1H-benzimidazol-3-ium-2-yl)methyl]-3,4-difluoro-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3,4-dimethyl-N-propylbenzamide;2-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1-(3-iodophenyl)pent-4-en-1-one;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-3-bromo-4-fluoro-N-propylbenzamide;N-[(1-but-3-enyl-3-propylbenzimidazol-3-ium-2-yl)methyl]-3-iodo-N-propylbenzamide;N-[(5-chloro-3-propyl-1H-benzimidazol-3-ium-2-yl)methyl]-3,4-difluoro-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3,4-dimethyl-N-propylbenzamide;2-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1-(3-iodophenyl)pent-4-en-1-one;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide is C=CCC(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1cccc(I)c1.C=CCCn1c(CN(CCC)C(=O)c2cccc(I)c2)[n+](CCC)c2ccccc21.CCCN(Cc1[nH]c2ccc(Cl)cc2[n+]1CCC)C(=O)c1ccc(F)c(F)c1.CCCN(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1ccc(C)c(C)c1.CCCN(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1cccc(C)c1.CCCN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-3-bromo-4-fluoro-N-propylbenzamide;N-[(1-but-3-enyl-3-propylbenzimidazol-3-ium-2-yl)methyl]-3-iodo-N-propylbenzamide;N-[(5-chloro-3-propyl-1H-benzimidazol-3-ium-2-yl)methyl]-3,4-difluoro-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3,4-dimethyl-N-propylbenzamide;2-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1-(3-iodophenyl)pent-4-en-1-one;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide?
The InChIKey is YWRSUKUHELWSLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H31IN3O.C23H28ClN3O.C22H22ClIN2O.C22H26ClN3O.C21H22ClF2N3O.C18H17BrFN3O/c1-4-7-17-29-23-14-9-8-13-22(23)28(16-6-3)24(29)19-27(15-5-2)25(30)20-11-10-12-21(26)18-20;1-5-11-26(23(28)18-8-7-16(3)17(4)13-18)15-22-25-20-10-9-19(24)14-21(20)27(22)12-6-2;1-3-6-15(22(27)16-7-5-8-18(24)12-16)13-21-25-19-10-9-17(23)14-20(19)26(21)11-4-2;1-4-11-25(22(27)17-8-6-7-16(3)13-17)15-21-24-19-10-9-18(23)14-20(19)26(21)12-5-2;1-3-9-26(21(28)14-5-7-16(23)17(24)11-14)13-20-25-18-8-6-15(22)12-19(18)27(20)10-4-2;1-2-9-23(18(24)12-7-8-14(20)13(19)10-12)11-17-21-15-5-3-4-6-16(15)22-17/h4,8-14,18H,1,5-7,15-17,19H2,2-3H3;7-10,13-14H,5-6,11-12,15H2,1-4H3;3,5,7-10,12,14-15H,1,4,6,11,13H2,2H3;6-10,13-14H,4-5,11-12,15H2,1-3H3;5-8,11-12H,3-4,9-10,13H2,1-2H3;3-8,10H,2,9,11H2,1H3,(H,21,22)/q+1;;;;;/p+1.
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-3-bromo-4-fluoro-N-propylbenzamide;N-[(1-but-3-enyl-3-propylbenzimidazol-3-ium-2-yl)methyl]-3-iodo-N-propylbenzamide;N-[(5-chloro-3-propyl-1H-benzimidazol-3-ium-2-yl)methyl]-3,4-difluoro-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3,4-dimethyl-N-propylbenzamide;2-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1-(3-iodophenyl)pent-4-en-1-one;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide?
N-(1H-benzimidazol-2-ylmethyl)-3-bromo-4-fluoro-N-propylbenzamide;N-[(1-but-3-enyl-3-propylbenzimidazol-3-ium-2-yl)methyl]-3-iodo-N-propylbenzamide;N-[(5-chloro-3-propyl-1H-benzimidazol-3-ium-2-yl)methyl]-3,4-difluoro-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3,4-dimethyl-N-propylbenzamide;2-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1-(3-iodophenyl)pent-4-en-1-one;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide has a molecular weight of 2588.25 g/mol, XLogP of 32.49, 44 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-3-bromo-4-fluoro-N-propylbenzamide;N-[(1-but-3-enyl-3-propylbenzimidazol-3-ium-2-yl)methyl]-3-iodo-N-propylbenzamide;N-[(5-chloro-3-propyl-1H-benzimidazol-3-ium-2-yl)methyl]-3,4-difluoro-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3,4-dimethyl-N-propylbenzamide;2-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1-(3-iodophenyl)pent-4-en-1-one;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide is sourced from PubChem (CID 157061978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).