1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide

C22H25ClN4O3 — CID 25029413

IUPAC1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCN(CC(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClN4O3/c1-24-21(29)15-4-7-19-18(12-15)25-22(30)27(19)17-8-10-26(11-9-17)13-20(28)14-2-5-16(23)6-3-14/h2-7,12,17,20,28H,8-11,13H2,1H3,(H,24,29)(H,25,30)
InChIKeyWLVLHNLXDYGMJH-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.71
Rot. Bonds5

About 1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide

1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 25029413) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is 1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID25029413
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Name1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCN(CC(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClN4O3/c1-24-21(29)15-4-7-19-18(12-15)25-22(30)27(19)17-8-10-26(11-9-17)13-20(28)14-2-5-16(23)6-3-14/h2-7,12,17,20,28H,8-11,13H2,1H3,(H,24,29)(H,25,30)
InChIKeyWLVLHNLXDYGMJH-UHFFFAOYSA-N
XLogP2.71
TPSA90.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of 1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide (CID 25029413) is 1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide is CNC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCN(CC(O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is WLVLHNLXDYGMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-24-21(29)15-4-7-19-18(12-15)25-22(30)27(19)17-8-10-26(11-9-17)13-20(28)14-2-5-16(23)6-3-14/h2-7,12,17,20,28H,8-11,13H2,1H3,(H,24,29)(H,25,30).
What are the key properties of 1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 25029413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).