3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid

C20H23N3O4 — CID 139419513

IUPAC3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid
SMILESCOc1cc2nc(Nc3ccc(OC(C)C)cc3)[nH]c2cc1CCC(=O)O
InChIInChI=1S/C20H23N3O4/c1-12(2)27-15-7-5-14(6-8-15)21-20-22-16-10-13(4-9-19(24)25)18(26-3)11-17(16)23-20/h5-8,10-12H,4,9H2,1-3H3,(H,24,25)(H2,21,22,23)
InChIKeyLEWDIHBIGDSEOR-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.12
Rot. Bonds8

About 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid

3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid (PubChem CID 139419513) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid
PubChem CID139419513
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid
SMILESCOc1cc2nc(Nc3ccc(OC(C)C)cc3)[nH]c2cc1CCC(=O)O
InChIInChI=1S/C20H23N3O4/c1-12(2)27-15-7-5-14(6-8-15)21-20-22-16-10-13(4-9-19(24)25)18(26-3)11-17(16)23-20/h5-8,10-12H,4,9H2,1-3H3,(H,24,25)(H2,21,22,23)
InChIKeyLEWDIHBIGDSEOR-UHFFFAOYSA-N
XLogP4.12
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid
CID 139419465
methyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate
CID 139419612
3-(2-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 82265548
6-methyl-N-(4-propan-2-yloxyphenyl)-1H-benzimidazol-2-amine
CID 110375259
methylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate
CID 144901672
1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid
CID 144901844
3-[6-methoxy-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
CID 118318687
6-ethoxy-N-(4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 50878343
3-(6-methoxy-2-oxo-1H-quinolin-3-yl)-N-(4-propan-2-yloxyphenyl)propanamide
CID 110331339
1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate
CID 144901854
2-[(6-methoxy-1H-benzimidazol-2-yl)amino]acetic acid
CID 82562608
N-(3-ethyl-4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 115143741

Frequently Asked Questions

What is the IUPAC name of 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid (CID 139419513) is 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid is COc1cc2nc(Nc3ccc(OC(C)C)cc3)[nH]c2cc1CCC(=O)O.
What is the InChIKey of 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid?
The InChIKey is LEWDIHBIGDSEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-12(2)27-15-7-5-14(6-8-15)21-20-22-16-10-13(4-9-19(24)25)18(26-3)11-17(16)23-20/h5-8,10-12H,4,9H2,1-3H3,(H,24,25)(H2,21,22,23).
What are the key properties of 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid?
3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid has a molecular weight of 369.42 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methoxy-2-(4-propan-2-yloxyanilino)-3H-benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 139419513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).