N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide

C29H32Cl2N2O2 — CID 18964186

IUPACN-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C29H32Cl2N2O2/c1-32(28(34)22-8-4-2-5-9-22)21-24(23-12-13-26(30)27(31)20-23)14-17-33-18-15-29(35,16-19-33)25-10-6-3-7-11-25/h2-13,20,24,35H,14-19,21H2,1H3
InChIKeyKBIKENJDJYPBNS-UHFFFAOYSA-N
MW511.49 g/mol
LogP6.22
Rot. Bonds8

About N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide

N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide (PubChem CID 18964186) has the molecular formula C29H32Cl2N2O2 and a molecular weight of 511.49 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide
PubChem CID18964186
Molecular FormulaC29H32Cl2N2O2
Molecular Weight511.49 g/mol
Exact Mass510.18
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C29H32Cl2N2O2/c1-32(28(34)22-8-4-2-5-9-22)21-24(23-12-13-26(30)27(31)20-23)14-17-33-18-15-29(35,16-19-33)25-10-6-3-7-11-25/h2-13,20,24,35H,14-19,21H2,1H3
InChIKeyKBIKENJDJYPBNS-UHFFFAOYSA-N
XLogP6.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide (CID 18964186) is N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide is CN(CC(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide?
The InChIKey is KBIKENJDJYPBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N2O2/c1-32(28(34)22-8-4-2-5-9-22)21-24(23-12-13-26(30)27(31)20-23)14-17-33-18-15-29(35,16-19-33)25-10-6-3-7-11-25/h2-13,20,24,35H,14-19,21H2,1H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide?
N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide has a molecular weight of 511.49 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide is sourced from PubChem (CID 18964186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).