3-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)anilino]propanoic acid

C18H18N4O3 — CID 70065972

IUPAC3-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)anilino]propanoic acid
SMILESO=C(O)CCNc1ccc(C(=O)NCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H18N4O3/c23-17(24)9-10-19-13-7-5-12(6-8-13)18(25)20-11-16-21-14-3-1-2-4-15(14)22-16/h1-8,19H,9-11H2,(H,20,25)(H,21,22)(H,23,24)
InChIKeyLNTBKZPJLLEDQN-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.38
Rot. Bonds7

About 3-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)anilino]propanoic acid

3-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)anilino]propanoic acid (PubChem CID 70065972) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)anilino]propanoic acid
PubChem CID70065972
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name3-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)anilino]propanoic acid
SMILESO=C(O)CCNc1ccc(C(=O)NCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H18N4O3/c23-17(24)9-10-19-13-7-5-12(6-8-13)18(25)20-11-16-21-14-3-1-2-4-15(14)22-16/h1-8,19H,9-11H2,(H,20,25)(H,21,22)(H,23,24)
InChIKeyLNTBKZPJLLEDQN-UHFFFAOYSA-N
XLogP2.38
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-4-(phenylsulfamoyl)benzamide
CID 18105180
N-(1H-benzimidazol-2-ylmethyl)-3-fluoro-4-methylbenzamide
CID 18105208
N-(1H-benzimidazol-2-ylmethyl)-4-(phenylsulfanylmethyl)benzamide
CID 112791088
4-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-benzylbenzamide
CID 129067460
N-(1H-benzimidazol-2-ylmethyl)-3,5-dibromobenzamide
CID 103908650
N-(1H-benzimidazol-2-ylmethyl)-2,3-diethylquinoxaline-6-carboxamide
CID 21008774
N-(1H-benzimidazol-2-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 21008804
2-(1H-benzimidazol-2-ylmethylamino)acetic acid
CID 1081236
N-(1H-benzimidazol-2-ylmethyl)-2-fluorobenzamide
CID 947655
N-(1H-benzimidazol-2-ylmethyl)-4-[[bis(2-methoxyethyl)amino]methyl]benzamide
CID 59826293
3-[[3-[[2-(1H-benzimidazol-2-yl)acetyl]amino]benzoyl]amino]propanoic acid
CID 70347028
N-(1H-benzimidazol-2-ylmethyl)-4-(2-propan-2-yltetrazol-5-yl)benzamide
CID 71829427

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)anilino]propanoic acid?
The IUPAC name of 3-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)anilino]propanoic acid (CID 70065972) is 3-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)anilino]propanoic acid is O=C(O)CCNc1ccc(C(=O)NCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 3-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)anilino]propanoic acid?
The InChIKey is LNTBKZPJLLEDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-17(24)9-10-19-13-7-5-12(6-8-13)18(25)20-11-16-21-14-3-1-2-4-15(14)22-16/h1-8,19H,9-11H2,(H,20,25)(H,21,22)(H,23,24).
What are the key properties of 3-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)anilino]propanoic acid?
3-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)anilino]propanoic acid has a molecular weight of 338.37 g/mol, XLogP of 2.38, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)anilino]propanoic acid is sourced from PubChem (CID 70065972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).