4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid

C14H19N3O2 — CID 67250221

IUPAC4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid
SMILESCCC(CCc1nc2cc(N)ccc2n1C)C(=O)O
InChIInChI=1S/C14H19N3O2/c1-3-9(14(18)19)4-7-13-16-11-8-10(15)5-6-12(11)17(13)2/h5-6,8-9H,3-4,7,15H2,1-2H3,(H,18,19)
InChIKeyMBZBTFHWLFOFAB-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.20
Rot. Bonds5

About 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid

4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid (PubChem CID 67250221) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid.

Molecular Properties

Compound Name4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid
PubChem CID67250221
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid
SMILESCCC(CCc1nc2cc(N)ccc2n1C)C(=O)O
InChIInChI=1S/C14H19N3O2/c1-3-9(14(18)19)4-7-13-16-11-8-10(15)5-6-12(11)17(13)2/h5-6,8-9H,3-4,7,15H2,1-2H3,(H,18,19)
InChIKeyMBZBTFHWLFOFAB-UHFFFAOYSA-N
XLogP2.20
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(5-amino-1-methylbenzimidazol-2-yl)butanoic acid
CID 6488083
2-butyl-1-methylbenzimidazol-5-amine
CID 58382812
2-[2-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]ethyl]tetradecanoic acid
CID 90135686
N-[2-[2-(2-ethylbutanoylamino)ethyl]-1-methylbenzimidazol-5-yl]benzamide
CID 50751836
(2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 166530191
4-(5-amino-2-ethylbenzimidazol-1-yl)butanamide
CID 62508369
ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 171477683
2-amino-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 119882375
3-(5-amino-2-ethylbenzimidazol-1-yl)-N-propylpropanamide
CID 62506748
1-pentan-2-yl-2-propylbenzimidazol-5-amine
CID 55079982
3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid
CID 84638243
2-(5-chloro-1-methylbenzimidazol-2-yl)ethanamine;dihydrochloride
CID 71308073

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid?
The IUPAC name of 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid (CID 67250221) is 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid.
What is the SMILES notation for 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid?
The canonical SMILES for 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid is CCC(CCc1nc2cc(N)ccc2n1C)C(=O)O.
What is the InChIKey of 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid?
The InChIKey is MBZBTFHWLFOFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-9(14(18)19)4-7-13-16-11-8-10(15)5-6-12(11)17(13)2/h5-6,8-9H,3-4,7,15H2,1-2H3,(H,18,19).
What are the key properties of 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid?
4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid is sourced from PubChem (CID 67250221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).