1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid

C23H23N3O2 — CID 134083430

IUPAC1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid
SMILESCC(C)CCn1c(Nc2cccc3ccccc23)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C23H23N3O2/c1-15(2)12-13-26-21-11-10-17(22(27)28)14-20(21)25-23(26)24-19-9-5-7-16-6-3-4-8-18(16)19/h3-11,14-15H,12-13H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyKJANQKULAIUDQB-UHFFFAOYSA-N
MW373.46 g/mol
LogP5.68
Rot. Bonds6

About 1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid

1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid (PubChem CID 134083430) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid
PubChem CID134083430
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid
SMILESCC(C)CCn1c(Nc2cccc3ccccc23)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C23H23N3O2/c1-15(2)12-13-26-21-11-10-17(22(27)28)14-20(21)25-23(26)24-19-9-5-7-16-6-3-4-8-18(16)19/h3-11,14-15H,12-13H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyKJANQKULAIUDQB-UHFFFAOYSA-N
XLogP5.68
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylbutyl)-2-(3-methylsulfanylanilino)benzimidazole-5-carboxylic acid
CID 134083431
2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 67229775
1-butyl-N-naphthalen-1-ylbenzimidazol-2-amine
CID 4697787
1-(2-methylpropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322894
2-tert-butyl-3-(3-methylbutyl)benzimidazole-5-carboxylic acid
CID 82768908
2-(4-propan-2-ylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 25165071
3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82768907
2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 100947285
2-(1-hydroxyethyl)-1-(2-hydroxyethyl)benzimidazole-5-carboxylic acid
CID 46308149
methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
CID 58217422
1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid
CID 10015416
1-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxamide
CID 20814021

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid (CID 134083430) is 1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid is CC(C)CCn1c(Nc2cccc3ccccc23)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid?
The InChIKey is KJANQKULAIUDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-15(2)12-13-26-21-11-10-17(22(27)28)14-20(21)25-23(26)24-19-9-5-7-16-6-3-4-8-18(16)19/h3-11,14-15H,12-13H2,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid?
1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid has a molecular weight of 373.46 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134083430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).