1-cyclohexyl-2-[3-[[2-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid

C33H33N5O2 — CID 23515491

IUPAC1-cyclohexyl-2-[3-[[2-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(CNc3ccccc3NCc3cccnc3)c1)n2C1CCCCC1
InChIInChI=1S/C33H33N5O2/c39-33(40)26-15-16-31-30(19-26)37-32(38(31)27-11-2-1-3-12-27)25-10-6-8-23(18-25)21-35-28-13-4-5-14-29(28)36-22-24-9-7-17-34-20-24/h4-10,13-20,27,35-36H,1-3,11-12,21-22H2,(H,39,40)
InChIKeyBLYBMZYOGXWQFS-UHFFFAOYSA-N
MW531.66 g/mol
LogP7.53
Rot. Bonds9

About 1-cyclohexyl-2-[3-[[2-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[3-[[2-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515491) has the molecular formula C33H33N5O2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 1-cyclohexyl-2-[3-[[2-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[3-[[2-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515491
Molecular FormulaC33H33N5O2
Molecular Weight531.66 g/mol
Exact Mass531.26
IUPAC Name1-cyclohexyl-2-[3-[[2-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(CNc3ccccc3NCc3cccnc3)c1)n2C1CCCCC1
InChIInChI=1S/C33H33N5O2/c39-33(40)26-15-16-31-30(19-26)37-32(38(31)27-11-2-1-3-12-27)25-10-6-8-23(18-25)21-35-28-13-4-5-14-29(28)36-22-24-9-7-17-34-20-24/h4-10,13-20,27,35-36H,1-3,11-12,21-22H2,(H,39,40)
InChIKeyBLYBMZYOGXWQFS-UHFFFAOYSA-N
XLogP7.53
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[3-[[2-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[3-[[2-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid (CID 23515491) is 1-cyclohexyl-2-[3-[[2-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[3-[[2-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[3-[[2-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1cccc(CNc3ccccc3NCc3cccnc3)c1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[3-[[2-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is BLYBMZYOGXWQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2/c39-33(40)26-15-16-31-30(19-26)37-32(38(31)27-11-2-1-3-12-27)25-10-6-8-23(18-25)21-35-28-13-4-5-14-29(28)36-22-24-9-7-17-34-20-24/h4-10,13-20,27,35-36H,1-3,11-12,21-22H2,(H,39,40).
What are the key properties of 1-cyclohexyl-2-[3-[[2-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[3-[[2-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 531.66 g/mol, XLogP of 7.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[3-[[2-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).