carbononitridic bromide;1-fluoro-2-nitrobenzene;3-methoxycarbonylbenzoic acid;2-methyl-N-(2-morpholin-4-ylethyl)aniline;methyl 3-[[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]carbamoyl]benzoate;2-morpholin-4-ylethanamine;1-(2-morpholin-4-ylethyl)benzimidazol-2-amine

C70H88BrFN14O13 — CID 157445383

IUPACcarbononitridic bromide;1-fluoro-2-nitrobenzene;3-methoxycarbonylbenzoic acid;2-methyl-N-(2-morpholin-4-ylethyl)aniline;methyl 3-[[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]carbamoyl]benzoate;2-morpholin-4-ylethanamine;1-(2-morpholin-4-ylethyl)benzimidazol-2-amine
SMILESCOC(=O)c1cccc(C(=O)Nc2nc3ccccc3n2CCN2CCOCC2)c1.COC(=O)c1cccc(C(=O)O)c1.Cc1ccccc1NCCN1CCOCC1.N#CBr.NCCN1CCOCC1.Nc1nc2ccccc2n1CCN1CCOCC1.O=[N+]([O-])c1ccccc1F
InChIInChI=1S/C22H24N4O4.C13H18N4O.C13H20N2O.C9H8O4.C6H4FNO2.C6H14N2O.CBrN/c1-29-21(28)17-6-4-5-16(15-17)20(27)24-22-23-18-7-2-3-8-19(18)26(22)10-9-25-11-13-30-14-12-25;14-13-15-11-3-1-2-4-12(11)17(13)6-5-16-7-9-18-10-8-16;1-12-4-2-3-5-13(12)14-6-7-15-8-10-16-11-9-15;1-13-9(12)7-4-2-3-6(5-7)8(10)11;7-5-3-1-2-4-6(5)8(9)10;7-1-2-8-3-5-9-6-4-8;2-1-3/h2-8,15H,9-14H2,1H3,(H,23,24,27);1-4H,5-10H2,(H2,14,15);2-5,14H,6-11H2,1H3;2-5H,1H3,(H,10,11);1-4H;1-7H2;
InChIKeyBSDRTVKRUCRUTR-UHFFFAOYSA-N
MW1432.46 g/mol
LogP8.14
Rot. Bonds18

About carbononitridic bromide;1-fluoro-2-nitrobenzene;3-methoxycarbonylbenzoic acid;2-methyl-N-(2-morpholin-4-ylethyl)aniline;methyl 3-[[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]carbamoyl]benzoate;2-morpholin-4-ylethanamine;1-(2-morpholin-4-ylethyl)benzimidazol-2-amine

carbononitridic bromide;1-fluoro-2-nitrobenzene;3-methoxycarbonylbenzoic acid;2-methyl-N-(2-morpholin-4-ylethyl)aniline;methyl 3-[[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]carbamoyl]benzoate;2-morpholin-4-ylethanamine;1-(2-morpholin-4-ylethyl)benzimidazol-2-amine (PubChem CID 157445383) has the molecular formula C70H88BrFN14O13 and a molecular weight of 1432.46 g/mol. Its IUPAC name is carbononitridic bromide;1-fluoro-2-nitrobenzene;3-methoxycarbonylbenzoic acid;2-methyl-N-(2-morpholin-4-ylethyl)aniline;methyl 3-[[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]carbamoyl]benzoate;2-morpholin-4-ylethanamine;1-(2-morpholin-4-ylethyl)benzimidazol-2-amine.

Molecular Properties

Compound Namecarbononitridic bromide;1-fluoro-2-nitrobenzene;3-methoxycarbonylbenzoic acid;2-methyl-N-(2-morpholin-4-ylethyl)aniline;methyl 3-[[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]carbamoyl]benzoate;2-morpholin-4-ylethanamine;1-(2-morpholin-4-ylethyl)benzimidazol-2-amine
PubChem CID157445383
Molecular FormulaC70H88BrFN14O13
Molecular Weight1432.46 g/mol
Exact Mass1430.58
IUPAC Namecarbononitridic bromide;1-fluoro-2-nitrobenzene;3-methoxycarbonylbenzoic acid;2-methyl-N-(2-morpholin-4-ylethyl)aniline;methyl 3-[[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]carbamoyl]benzoate;2-morpholin-4-ylethanamine;1-(2-morpholin-4-ylethyl)benzimidazol-2-amine
SMILESCOC(=O)c1cccc(C(=O)Nc2nc3ccccc3n2CCN2CCOCC2)c1.COC(=O)c1cccc(C(=O)O)c1.Cc1ccccc1NCCN1CCOCC1.N#CBr.NCCN1CCOCC1.Nc1nc2ccccc2n1CCN1CCOCC1.O=[N+]([O-])c1ccccc1F
InChIInChI=1S/C22H24N4O4.C13H18N4O.C13H20N2O.C9H8O4.C6H4FNO2.C6H14N2O.CBrN/c1-29-21(28)17-6-4-5-16(15-17)20(27)24-22-23-18-7-2-3-8-19(18)26(22)10-9-25-11-13-30-14-12-25;14-13-15-11-3-1-2-4-12(11)17(13)6-5-16-7-9-18-10-8-16;1-12-4-2-3-5-13(12)14-6-7-15-8-10-16-11-9-15;1-13-9(12)7-4-2-3-6(5-7)8(10)11;7-5-3-1-2-4-6(5)8(9)10;7-1-2-8-3-5-9-6-4-8;2-1-3/h2-8,15H,9-14H2,1H3,(H,23,24,27);1-4H,5-10H2,(H2,14,15);2-5,14H,6-11H2,1H3;2-5H,1H3,(H,10,11);1-4H;1-7H2;
InChIKeyBSDRTVKRUCRUTR-UHFFFAOYSA-N
XLogP8.14
TPSA335.52 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001432.46
LogP ≤ 58.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze carbononitridic bromide;1-fluoro-2-nitrobenzene;3-methoxycarbonylbenzoic acid;2-methyl-N-(2-morpholin-4-ylethyl)aniline;methyl 3-[[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]carbamoyl]benzoate;2-morpholin-4-ylethanamine;1-(2-morpholin-4-ylethyl)benzimidazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbononitridic bromide;1-fluoro-2-nitrobenzene;3-methoxycarbonylbenzoic acid;2-methyl-N-(2-morpholin-4-ylethyl)aniline;methyl 3-[[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]carbamoyl]benzoate;2-morpholin-4-ylethanamine;1-(2-morpholin-4-ylethyl)benzimidazol-2-amine?
The IUPAC name of carbononitridic bromide;1-fluoro-2-nitrobenzene;3-methoxycarbonylbenzoic acid;2-methyl-N-(2-morpholin-4-ylethyl)aniline;methyl 3-[[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]carbamoyl]benzoate;2-morpholin-4-ylethanamine;1-(2-morpholin-4-ylethyl)benzimidazol-2-amine (CID 157445383) is carbononitridic bromide;1-fluoro-2-nitrobenzene;3-methoxycarbonylbenzoic acid;2-methyl-N-(2-morpholin-4-ylethyl)aniline;methyl 3-[[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]carbamoyl]benzoate;2-morpholin-4-ylethanamine;1-(2-morpholin-4-ylethyl)benzimidazol-2-amine.
What is the SMILES notation for carbononitridic bromide;1-fluoro-2-nitrobenzene;3-methoxycarbonylbenzoic acid;2-methyl-N-(2-morpholin-4-ylethyl)aniline;methyl 3-[[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]carbamoyl]benzoate;2-morpholin-4-ylethanamine;1-(2-morpholin-4-ylethyl)benzimidazol-2-amine?
The canonical SMILES for carbononitridic bromide;1-fluoro-2-nitrobenzene;3-methoxycarbonylbenzoic acid;2-methyl-N-(2-morpholin-4-ylethyl)aniline;methyl 3-[[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]carbamoyl]benzoate;2-morpholin-4-ylethanamine;1-(2-morpholin-4-ylethyl)benzimidazol-2-amine is COC(=O)c1cccc(C(=O)Nc2nc3ccccc3n2CCN2CCOCC2)c1.COC(=O)c1cccc(C(=O)O)c1.Cc1ccccc1NCCN1CCOCC1.N#CBr.NCCN1CCOCC1.Nc1nc2ccccc2n1CCN1CCOCC1.O=[N+]([O-])c1ccccc1F.
What is the InChIKey of carbononitridic bromide;1-fluoro-2-nitrobenzene;3-methoxycarbonylbenzoic acid;2-methyl-N-(2-morpholin-4-ylethyl)aniline;methyl 3-[[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]carbamoyl]benzoate;2-morpholin-4-ylethanamine;1-(2-morpholin-4-ylethyl)benzimidazol-2-amine?
The InChIKey is BSDRTVKRUCRUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4.C13H18N4O.C13H20N2O.C9H8O4.C6H4FNO2.C6H14N2O.CBrN/c1-29-21(28)17-6-4-5-16(15-17)20(27)24-22-23-18-7-2-3-8-19(18)26(22)10-9-25-11-13-30-14-12-25;14-13-15-11-3-1-2-4-12(11)17(13)6-5-16-7-9-18-10-8-16;1-12-4-2-3-5-13(12)14-6-7-15-8-10-16-11-9-15;1-13-9(12)7-4-2-3-6(5-7)8(10)11;7-5-3-1-2-4-6(5)8(9)10;7-1-2-8-3-5-9-6-4-8;2-1-3/h2-8,15H,9-14H2,1H3,(H,23,24,27);1-4H,5-10H2,(H2,14,15);2-5,14H,6-11H2,1H3;2-5H,1H3,(H,10,11);1-4H;1-7H2;.
What are the key properties of carbononitridic bromide;1-fluoro-2-nitrobenzene;3-methoxycarbonylbenzoic acid;2-methyl-N-(2-morpholin-4-ylethyl)aniline;methyl 3-[[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]carbamoyl]benzoate;2-morpholin-4-ylethanamine;1-(2-morpholin-4-ylethyl)benzimidazol-2-amine?
carbononitridic bromide;1-fluoro-2-nitrobenzene;3-methoxycarbonylbenzoic acid;2-methyl-N-(2-morpholin-4-ylethyl)aniline;methyl 3-[[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]carbamoyl]benzoate;2-morpholin-4-ylethanamine;1-(2-morpholin-4-ylethyl)benzimidazol-2-amine has a molecular weight of 1432.46 g/mol, XLogP of 8.14, 18 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for carbononitridic bromide;1-fluoro-2-nitrobenzene;3-methoxycarbonylbenzoic acid;2-methyl-N-(2-morpholin-4-ylethyl)aniline;methyl 3-[[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]carbamoyl]benzoate;2-morpholin-4-ylethanamine;1-(2-morpholin-4-ylethyl)benzimidazol-2-amine is sourced from PubChem (CID 157445383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).