1-[(2-chlorophenyl)methyl]-N-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine

C28H31ClN4 — CID 12891660

IUPAC1-[(2-chlorophenyl)methyl]-N-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine
SMILESCN(c1nc2ccccc2n1Cc1ccccc1Cl)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C28H31ClN4/c1-31(24-16-19-32(20-17-24)18-15-22-9-3-2-4-10-22)28-30-26-13-7-8-14-27(26)33(28)21-23-11-5-6-12-25(23)29/h2-14,24H,15-21H2,1H3
InChIKeyWSNVHHBUJUVNFB-UHFFFAOYSA-N
MW459.04 g/mol
LogP5.88
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-N-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine

1-[(2-chlorophenyl)methyl]-N-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine (PubChem CID 12891660) has the molecular formula C28H31ClN4 and a molecular weight of 459.04 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine
PubChem CID12891660
Molecular FormulaC28H31ClN4
Molecular Weight459.04 g/mol
Exact Mass458.22
IUPAC Name1-[(2-chlorophenyl)methyl]-N-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine
SMILESCN(c1nc2ccccc2n1Cc1ccccc1Cl)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C28H31ClN4/c1-31(24-16-19-32(20-17-24)18-15-22-9-3-2-4-10-22)28-30-26-13-7-8-14-27(26)33(28)21-23-11-5-6-12-25(23)29/h2-14,24H,15-21H2,1H3
InChIKeyWSNVHHBUJUVNFB-UHFFFAOYSA-N
XLogP5.88
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.04
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine (CID 12891660) is 1-[(2-chlorophenyl)methyl]-N-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine is CN(c1nc2ccccc2n1Cc1ccccc1Cl)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine?
The InChIKey is WSNVHHBUJUVNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4/c1-31(24-16-19-32(20-17-24)18-15-22-9-3-2-4-10-22)28-30-26-13-7-8-14-27(26)33(28)21-23-11-5-6-12-25(23)29/h2-14,24H,15-21H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine?
1-[(2-chlorophenyl)methyl]-N-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine has a molecular weight of 459.04 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine is sourced from PubChem (CID 12891660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).