1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-(cyclopropylmethyl)-5-methylbenzimidazol-2-one

C24H28ClN3O — CID 130431381

IUPAC1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-(cyclopropylmethyl)-5-methylbenzimidazol-2-one
SMILESCc1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C24H28ClN3O/c1-17-6-9-22-23(14-17)27(15-18-7-8-18)24(29)28(22)20-10-12-26(13-11-20)16-19-4-2-3-5-21(19)25/h2-6,9,14,18,20H,7-8,10-13,15-16H2,1H3
InChIKeyGCDUWEOWDBFAQN-UHFFFAOYSA-N
MW409.96 g/mol
LogP5.01
Rot. Bonds5

About 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-(cyclopropylmethyl)-5-methylbenzimidazol-2-one

1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-(cyclopropylmethyl)-5-methylbenzimidazol-2-one (PubChem CID 130431381) has the molecular formula C24H28ClN3O and a molecular weight of 409.96 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-(cyclopropylmethyl)-5-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-(cyclopropylmethyl)-5-methylbenzimidazol-2-one
PubChem CID130431381
Molecular FormulaC24H28ClN3O
Molecular Weight409.96 g/mol
Exact Mass409.19
IUPAC Name1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-(cyclopropylmethyl)-5-methylbenzimidazol-2-one
SMILESCc1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C24H28ClN3O/c1-17-6-9-22-23(14-17)27(15-18-7-8-18)24(29)28(22)20-10-12-26(13-11-20)16-19-4-2-3-5-21(19)25/h2-6,9,14,18,20H,7-8,10-13,15-16H2,1H3
InChIKeyGCDUWEOWDBFAQN-UHFFFAOYSA-N
XLogP5.01
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-(cyclopropylmethyl)-5-methylbenzimidazol-2-one?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-(cyclopropylmethyl)-5-methylbenzimidazol-2-one (CID 130431381) is 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-(cyclopropylmethyl)-5-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-(cyclopropylmethyl)-5-methylbenzimidazol-2-one?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-(cyclopropylmethyl)-5-methylbenzimidazol-2-one is Cc1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-(cyclopropylmethyl)-5-methylbenzimidazol-2-one?
The InChIKey is GCDUWEOWDBFAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O/c1-17-6-9-22-23(14-17)27(15-18-7-8-18)24(29)28(22)20-10-12-26(13-11-20)16-19-4-2-3-5-21(19)25/h2-6,9,14,18,20H,7-8,10-13,15-16H2,1H3.
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-(cyclopropylmethyl)-5-methylbenzimidazol-2-one?
1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-(cyclopropylmethyl)-5-methylbenzimidazol-2-one has a molecular weight of 409.96 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-(cyclopropylmethyl)-5-methylbenzimidazol-2-one is sourced from PubChem (CID 130431381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).