3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid

C21H22N4O4 — CID 72911503

IUPAC3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid
SMILESCn1c(N2CCOCC2)nc2cc(C(=O)NCc3cccc(C(=O)O)c3)ccc21
InChIInChI=1S/C21H22N4O4/c1-24-18-6-5-15(12-17(18)23-21(24)25-7-9-29-10-8-25)19(26)22-13-14-3-2-4-16(11-14)20(27)28/h2-6,11-12H,7-10,13H2,1H3,(H,22,26)(H,27,28)
InChIKeyYYGAJGNLXOBIDU-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.04
Rot. Bonds5

About 3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid

3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid (PubChem CID 72911503) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid
PubChem CID72911503
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid
SMILESCn1c(N2CCOCC2)nc2cc(C(=O)NCc3cccc(C(=O)O)c3)ccc21
InChIInChI=1S/C21H22N4O4/c1-24-18-6-5-15(12-17(18)23-21(24)25-7-9-29-10-8-25)19(26)22-13-14-3-2-4-16(11-14)20(27)28/h2-6,11-12H,7-10,13H2,1H3,(H,22,26)(H,27,28)
InChIKeyYYGAJGNLXOBIDU-UHFFFAOYSA-N
XLogP2.04
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid with MolForge

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Related Compounds

1-methyl-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 72913541
N-[(4-hydroxyphenyl)methyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 72912171
1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 72868991
1-methyl-N-[2-(6-methyl-2-pyridinyl)ethyl]-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 72852401
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 72873356
1-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 72927304
1-methyl-2-morpholin-4-yl-N-[(3R)-thiolan-3-yl]benzimidazole-5-carboxamide
CID 97196556
N-[(4-fluoropyrrolidin-2-yl)methyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 156607408
(3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid
CID 97275090
(2R)-1-(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)azetidine-2-carboxylic acid
CID 97275213
(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)-thiomorpholin-4-ylmethanone
CID 72940609
N-benzyl-3-(3-fluorophenyl)-2-morpholin-4-yl-4-oxoquinazoline-7-carboxamide
CID 53052297

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid (CID 72911503) is 3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid is Cn1c(N2CCOCC2)nc2cc(C(=O)NCc3cccc(C(=O)O)c3)ccc21.
What is the InChIKey of 3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid?
The InChIKey is YYGAJGNLXOBIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-24-18-6-5-15(12-17(18)23-21(24)25-7-9-29-10-8-25)19(26)22-13-14-3-2-4-16(11-14)20(27)28/h2-6,11-12H,7-10,13H2,1H3,(H,22,26)(H,27,28).
What are the key properties of 3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid?
3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid has a molecular weight of 394.43 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 72911503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).