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

C23H27ClN4O3 — CID 25029191

IUPAC1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-ethyl-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCCNC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCN(CC(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H27ClN4O3/c1-2-25-22(30)16-5-8-20-19(13-16)26-23(31)28(20)18-9-11-27(12-10-18)14-21(29)15-3-6-17(24)7-4-15/h3-8,13,18,21,29H,2,9-12,14H2,1H3,(H,25,30)(H,26,31)
InChIKeyURDWEWAPLOEYQL-UHFFFAOYSA-N
MW442.95 g/mol
LogP3.10
Rot. Bonds6

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

1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-ethyl-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 25029191) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is 1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-ethyl-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-ethyl-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID25029191
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-ethyl-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCCNC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCN(CC(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H27ClN4O3/c1-2-25-22(30)16-5-8-20-19(13-16)26-23(31)28(20)18-9-11-27(12-10-18)14-21(29)15-3-6-17(24)7-4-15/h3-8,13,18,21,29H,2,9-12,14H2,1H3,(H,25,30)(H,26,31)
InChIKeyURDWEWAPLOEYQL-UHFFFAOYSA-N
XLogP3.10
TPSA90.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 53.10
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-ethyl-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of 1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-ethyl-2-oxo-3H-benzimidazole-5-carboxamide (CID 25029191) is 1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-ethyl-2-oxo-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-ethyl-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-ethyl-2-oxo-3H-benzimidazole-5-carboxamide is CCNC(=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-ethyl-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is URDWEWAPLOEYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-2-25-22(30)16-5-8-20-19(13-16)26-23(31)28(20)18-9-11-27(12-10-18)14-21(29)15-3-6-17(24)7-4-15/h3-8,13,18,21,29H,2,9-12,14H2,1H3,(H,25,30)(H,26,31).
What are the key properties of 1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-ethyl-2-oxo-3H-benzimidazole-5-carboxamide?
1-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-ethyl-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 442.95 g/mol, XLogP of 3.10, 6 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-ethyl-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 25029191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).