N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxybutyl)piperidin-1-yl]butyl]-N-methylbenzamide

C27H36Cl2N2O2 — CID 22405764

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxybutyl)piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCCCC(O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H36Cl2N2O2/c1-3-7-26(32)20-12-15-31(16-13-20)17-14-23(22-10-11-24(28)25(29)18-22)19-30(2)27(33)21-8-5-4-6-9-21/h4-6,8-11,18,20,23,26,32H,3,7,12-17,19H2,1-2H3
InChIKeyYYHURHAIRKRIMY-UHFFFAOYSA-N
MW491.50 g/mol
LogP6.11
Rot. Bonds10

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

N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxybutyl)piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 22405764) has the molecular formula C27H36Cl2N2O2 and a molecular weight of 491.50 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxybutyl)piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxybutyl)piperidin-1-yl]butyl]-N-methylbenzamide
PubChem CID22405764
Molecular FormulaC27H36Cl2N2O2
Molecular Weight491.50 g/mol
Exact Mass490.22
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxybutyl)piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCCCC(O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H36Cl2N2O2/c1-3-7-26(32)20-12-15-31(16-13-20)17-14-23(22-10-11-24(28)25(29)18-22)19-30(2)27(33)21-8-5-4-6-9-21/h4-6,8-11,18,20,23,26,32H,3,7,12-17,19H2,1-2H3
InChIKeyYYHURHAIRKRIMY-UHFFFAOYSA-N
XLogP6.11
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 56.11
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-(1-hydroxybutyl)piperidin-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxybutyl)piperidin-1-yl]butyl]-N-methylbenzamide (CID 22405764) is N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxybutyl)piperidin-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxybutyl)piperidin-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxybutyl)piperidin-1-yl]butyl]-N-methylbenzamide is CCCC(O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxybutyl)piperidin-1-yl]butyl]-N-methylbenzamide?
The InChIKey is YYHURHAIRKRIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36Cl2N2O2/c1-3-7-26(32)20-12-15-31(16-13-20)17-14-23(22-10-11-24(28)25(29)18-22)19-30(2)27(33)21-8-5-4-6-9-21/h4-6,8-11,18,20,23,26,32H,3,7,12-17,19H2,1-2H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxybutyl)piperidin-1-yl]butyl]-N-methylbenzamide?
N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxybutyl)piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 491.50 g/mol, XLogP of 6.11, 10 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-(1-hydroxybutyl)piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 22405764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).