2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid

C22H25N3O3 — CID 110165448

IUPAC2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid
SMILESCc1cccc(CCN(CC(=O)O)C(=O)c2ccc3c(c2)ncn3C(C)C)c1
InChIInChI=1S/C22H25N3O3/c1-15(2)25-14-23-19-12-18(7-8-20(19)25)22(28)24(13-21(26)27)10-9-17-6-4-5-16(3)11-17/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,26,27)
InChIKeyJNWHFCUPQGVXDK-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.70
Rot. Bonds7

About 2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid

2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid (PubChem CID 110165448) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid
PubChem CID110165448
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid
SMILESCc1cccc(CCN(CC(=O)O)C(=O)c2ccc3c(c2)ncn3C(C)C)c1
InChIInChI=1S/C22H25N3O3/c1-15(2)25-14-23-19-12-18(7-8-20(19)25)22(28)24(13-21(26)27)10-9-17-6-4-5-16(3)11-17/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,26,27)
InChIKeyJNWHFCUPQGVXDK-UHFFFAOYSA-N
XLogP3.70
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 110165490
2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid
CID 110165737
N-benzyl-N-methyl-1-propan-2-ylbenzimidazole-5-carboxamide
CID 110765703
2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 110165527
N-methyl-1-propan-2-yl-N-(2-pyridin-4-ylethyl)benzimidazole-5-carboxamide
CID 110765720
2-[2-(3-fluorophenyl)ethyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid
CID 110165411
4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82500461
3-[carboxymethyl-(3-methylbenzoyl)amino]propanoic acid
CID 82324641
2-[(3-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 55133359
2,2-dimethyl-N-[2-(1-propan-2-ylbenzimidazol-5-yl)ethyl]propanamide
CID 110791708
N-benzyl-2-(1-propan-2-ylbenzimidazol-5-yl)acetamide
CID 110773039
3-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82498137

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid?
The IUPAC name of 2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid (CID 110165448) is 2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid is Cc1cccc(CCN(CC(=O)O)C(=O)c2ccc3c(c2)ncn3C(C)C)c1.
What is the InChIKey of 2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid?
The InChIKey is JNWHFCUPQGVXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15(2)25-14-23-19-12-18(7-8-20(19)25)22(28)24(13-21(26)27)10-9-17-6-4-5-16(3)11-17/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,26,27).
What are the key properties of 2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid?
2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid has a molecular weight of 379.46 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 110165448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).