1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid

C31H29N3O2 — CID 23515478

IUPAC1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(CNc3cccc4ccccc34)c1)n2C1CCCCC1
InChIInChI=1S/C31H29N3O2/c35-31(36)24-16-17-29-28(19-24)33-30(34(29)25-12-2-1-3-13-25)23-11-6-8-21(18-23)20-32-27-15-7-10-22-9-4-5-14-26(22)27/h4-11,14-19,25,32H,1-3,12-13,20H2,(H,35,36)
InChIKeyMETRWNKQPVFBBS-UHFFFAOYSA-N
MW475.59 g/mol
LogP7.67
Rot. Bonds6

About 1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515478) has the molecular formula C31H29N3O2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515478
Molecular FormulaC31H29N3O2
Molecular Weight475.59 g/mol
Exact Mass475.23
IUPAC Name1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(CNc3cccc4ccccc34)c1)n2C1CCCCC1
InChIInChI=1S/C31H29N3O2/c35-31(36)24-16-17-29-28(19-24)33-30(34(29)25-12-2-1-3-13-25)23-11-6-8-21(18-23)20-32-27-15-7-10-22-9-4-5-14-26(22)27/h4-11,14-19,25,32H,1-3,12-13,20H2,(H,35,36)
InChIKeyMETRWNKQPVFBBS-UHFFFAOYSA-N
XLogP7.67
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid (CID 23515478) is 1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1cccc(CNc3cccc4ccccc34)c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is METRWNKQPVFBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O2/c35-31(36)24-16-17-29-28(19-24)33-30(34(29)25-12-2-1-3-13-25)23-11-6-8-21(18-23)20-32-27-15-7-10-22-9-4-5-14-26(22)27/h4-11,14-19,25,32H,1-3,12-13,20H2,(H,35,36).
What are the key properties of 1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 475.59 g/mol, XLogP of 7.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[3-[(naphthalen-1-ylamino)methyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).