3-[2-(3-chlorophenyl)ethyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]propanoic acid

C22H24ClN3O3 — CID 110165481

IUPAC3-[2-(3-chlorophenyl)ethyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]propanoic acid
SMILESCCn1c(C)nc2cc(C(=O)N(CCC(=O)O)CCc3cccc(Cl)c3)ccc21
InChIInChI=1S/C22H24ClN3O3/c1-3-26-15(2)24-19-14-17(7-8-20(19)26)22(29)25(12-10-21(27)28)11-9-16-5-4-6-18(23)13-16/h4-8,13-14H,3,9-12H2,1-2H3,(H,27,28)
InChIKeyDLBCYUWWHJRSSU-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.18
Rot. Bonds8

About 3-[2-(3-chlorophenyl)ethyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]propanoic acid

3-[2-(3-chlorophenyl)ethyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]propanoic acid (PubChem CID 110165481) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]propanoic acid
PubChem CID110165481
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name3-[2-(3-chlorophenyl)ethyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]propanoic acid
SMILESCCn1c(C)nc2cc(C(=O)N(CCC(=O)O)CCc3cccc(Cl)c3)ccc21
InChIInChI=1S/C22H24ClN3O3/c1-3-26-15(2)24-19-14-17(7-8-20(19)26)22(29)25(12-10-21(27)28)11-9-16-5-4-6-18(23)13-16/h4-8,13-14H,3,9-12H2,1-2H3,(H,27,28)
InChIKeyDLBCYUWWHJRSSU-UHFFFAOYSA-N
XLogP4.18
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)-[(4-fluorophenyl)methyl]amino]acetic acid
CID 110165516
2-[(2-chloro-4-fluorophenyl)methyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]acetic acid
CID 155988172
2-[2-(3-fluorophenyl)ethyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid
CID 110165411
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7991058
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 46803691
2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid
CID 82495640
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid
CID 82325352
N-[2-(3-chlorophenyl)ethyl]-2-(1,2-dimethylbenzimidazol-5-yl)acetamide
CID 110773172
N,N-dibenzyl-1,2-dimethylbenzimidazole-5-carboxamide
CID 100776245
2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone
CID 87941694
N'-(2,6-difluorobenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 36704035

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)ethyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[2-(3-chlorophenyl)ethyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]propanoic acid (CID 110165481) is 3-[2-(3-chlorophenyl)ethyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]propanoic acid is CCn1c(C)nc2cc(C(=O)N(CCC(=O)O)CCc3cccc(Cl)c3)ccc21.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]propanoic acid?
The InChIKey is DLBCYUWWHJRSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-3-26-15(2)24-19-14-17(7-8-20(19)26)22(29)25(12-10-21(27)28)11-9-16-5-4-6-18(23)13-16/h4-8,13-14H,3,9-12H2,1-2H3,(H,27,28).
What are the key properties of 3-[2-(3-chlorophenyl)ethyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]propanoic acid?
3-[2-(3-chlorophenyl)ethyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]propanoic acid has a molecular weight of 413.91 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethyl-(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 110165481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).