3-amino-4-(methylamino)benzamide;4-amino-3-(methylamino)benzamide;3-fluoro-4-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide;3-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide

C72H64F2N14O14 — CID 159812685

IUPAC3-amino-4-(methylamino)benzamide;4-amino-3-(methylamino)benzamide;3-fluoro-4-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide;3-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide
SMILESCNc1cc(C(N)=O)ccc1N.CNc1ccc(C(N)=O)cc1N.Cn1c(-c2ccc(Oc3ccccc3)cc2)nc2cc(C(N)=O)ccc21.Cn1c(-c2ccc(Oc3ccccc3)cc2)nc2ccc(C(N)=O)cc21.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/2C21H17N3O2.2C8H11N3O.2C7H4FNO4/c1-24-19-12-9-15(20(22)25)13-18(19)23-21(24)14-7-10-17(11-8-14)26-16-5-3-2-4-6-16;1-24-19-13-15(20(22)25)9-12-18(19)23-21(24)14-7-10-17(11-8-14)26-16-5-3-2-4-6-16;1-11-7-3-2-5(8(10)12)4-6(7)9;1-11-7-4-5(8(10)12)2-3-6(7)9;8-5-3-4(7(10)11)1-2-6(5)9(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13/h2*2-13H,1H3,(H2,22,25);2*2-4,11H,9H2,1H3,(H2,10,12);2*1-3H,(H,10,11)
InChIKeyNLFPLSKIVIVNDJ-UHFFFAOYSA-N
MW1387.38 g/mol
LogP11.95
Rot. Bonds16

About 3-amino-4-(methylamino)benzamide;4-amino-3-(methylamino)benzamide;3-fluoro-4-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide;3-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide

3-amino-4-(methylamino)benzamide;4-amino-3-(methylamino)benzamide;3-fluoro-4-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide;3-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide (PubChem CID 159812685) has the molecular formula C72H64F2N14O14 and a molecular weight of 1387.38 g/mol. Its IUPAC name is 3-amino-4-(methylamino)benzamide;4-amino-3-(methylamino)benzamide;3-fluoro-4-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide;3-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-4-(methylamino)benzamide;4-amino-3-(methylamino)benzamide;3-fluoro-4-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide;3-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide
PubChem CID159812685
Molecular FormulaC72H64F2N14O14
Molecular Weight1387.38 g/mol
Exact Mass1386.47
IUPAC Name3-amino-4-(methylamino)benzamide;4-amino-3-(methylamino)benzamide;3-fluoro-4-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide;3-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide
SMILESCNc1cc(C(N)=O)ccc1N.CNc1ccc(C(N)=O)cc1N.Cn1c(-c2ccc(Oc3ccccc3)cc2)nc2cc(C(N)=O)ccc21.Cn1c(-c2ccc(Oc3ccccc3)cc2)nc2ccc(C(N)=O)cc21.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/2C21H17N3O2.2C8H11N3O.2C7H4FNO4/c1-24-19-12-9-15(20(22)25)13-18(19)23-21(24)14-7-10-17(11-8-14)26-16-5-3-2-4-6-16;1-24-19-13-15(20(22)25)9-12-18(19)23-21(24)14-7-10-17(11-8-14)26-16-5-3-2-4-6-16;1-11-7-3-2-5(8(10)12)4-6(7)9;1-11-7-4-5(8(10)12)2-3-6(7)9;8-5-3-4(7(10)11)1-2-6(5)9(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13/h2*2-13H,1H3,(H2,22,25);2*2-4,11H,9H2,1H3,(H2,10,12);2*1-3H,(H,10,11)
InChIKeyNLFPLSKIVIVNDJ-UHFFFAOYSA-N
XLogP11.95
TPSA463.44 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001387.38
LogP ≤ 511.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
2-[4-(Biphenyl-2-yloxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10163324
2-(4-Benzhydryloxyphenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10185481
2-[4-[Bis(4-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10209030
1-Cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10229600
2-[4-[Bis(3-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10230544
1-Cyclohexyl-2-[2-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11845266
2-(4-Benzhydryloxy-2-fluoro-phenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 15956783
2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 15956784
1-Cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11845435
1-Cyclohexyl-2-[2-fluoro-4-[[2-(4-hydroxy-1-piperidyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11169562

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(methylamino)benzamide;4-amino-3-(methylamino)benzamide;3-fluoro-4-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide;3-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide?
The IUPAC name of 3-amino-4-(methylamino)benzamide;4-amino-3-(methylamino)benzamide;3-fluoro-4-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide;3-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide (CID 159812685) is 3-amino-4-(methylamino)benzamide;4-amino-3-(methylamino)benzamide;3-fluoro-4-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide;3-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 3-amino-4-(methylamino)benzamide;4-amino-3-(methylamino)benzamide;3-fluoro-4-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide;3-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide?
The canonical SMILES for 3-amino-4-(methylamino)benzamide;4-amino-3-(methylamino)benzamide;3-fluoro-4-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide;3-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide is CNc1cc(C(N)=O)ccc1N.CNc1ccc(C(N)=O)cc1N.Cn1c(-c2ccc(Oc3ccccc3)cc2)nc2cc(C(N)=O)ccc21.Cn1c(-c2ccc(Oc3ccccc3)cc2)nc2ccc(C(N)=O)cc21.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-amino-4-(methylamino)benzamide;4-amino-3-(methylamino)benzamide;3-fluoro-4-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide;3-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide?
The InChIKey is NLFPLSKIVIVNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17N3O2.2C8H11N3O.2C7H4FNO4/c1-24-19-12-9-15(20(22)25)13-18(19)23-21(24)14-7-10-17(11-8-14)26-16-5-3-2-4-6-16;1-24-19-13-15(20(22)25)9-12-18(19)23-21(24)14-7-10-17(11-8-14)26-16-5-3-2-4-6-16;1-11-7-3-2-5(8(10)12)4-6(7)9;1-11-7-4-5(8(10)12)2-3-6(7)9;8-5-3-4(7(10)11)1-2-6(5)9(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13/h2*2-13H,1H3,(H2,22,25);2*2-4,11H,9H2,1H3,(H2,10,12);2*1-3H,(H,10,11).
What are the key properties of 3-amino-4-(methylamino)benzamide;4-amino-3-(methylamino)benzamide;3-fluoro-4-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide;3-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide?
3-amino-4-(methylamino)benzamide;4-amino-3-(methylamino)benzamide;3-fluoro-4-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide;3-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide has a molecular weight of 1387.38 g/mol, XLogP of 11.95, 16 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(methylamino)benzamide;4-amino-3-(methylamino)benzamide;3-fluoro-4-nitrobenzoic acid;4-fluoro-3-nitrobenzoic acid;1-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide;3-methyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 159812685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).