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

C26H34Cl2N2O2 — CID 22405758

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxypropyl)piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCCC(O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C26H34Cl2N2O2/c1-3-25(31)19-11-14-30(15-12-19)16-13-22(21-9-10-23(27)24(28)17-21)18-29(2)26(32)20-7-5-4-6-8-20/h4-10,17,19,22,25,31H,3,11-16,18H2,1-2H3
InChIKeyKRMCSHVGYGBUFB-UHFFFAOYSA-N
MW477.48 g/mol
LogP5.72
Rot. Bonds9

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

N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxypropyl)piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 22405758) has the molecular formula C26H34Cl2N2O2 and a molecular weight of 477.48 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxypropyl)piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxypropyl)piperidin-1-yl]butyl]-N-methylbenzamide
PubChem CID22405758
Molecular FormulaC26H34Cl2N2O2
Molecular Weight477.48 g/mol
Exact Mass476.20
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxypropyl)piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCCC(O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C26H34Cl2N2O2/c1-3-25(31)19-11-14-30(15-12-19)16-13-22(21-9-10-23(27)24(28)17-21)18-29(2)26(32)20-7-5-4-6-8-20/h4-10,17,19,22,25,31H,3,11-16,18H2,1-2H3
InChIKeyKRMCSHVGYGBUFB-UHFFFAOYSA-N
XLogP5.72
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 55.72
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-hydroxypropyl)piperidin-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxypropyl)piperidin-1-yl]butyl]-N-methylbenzamide (CID 22405758) is N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxypropyl)piperidin-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxypropyl)piperidin-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxypropyl)piperidin-1-yl]butyl]-N-methylbenzamide is CCC(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-hydroxypropyl)piperidin-1-yl]butyl]-N-methylbenzamide?
The InChIKey is KRMCSHVGYGBUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N2O2/c1-3-25(31)19-11-14-30(15-12-19)16-13-22(21-9-10-23(27)24(28)17-21)18-29(2)26(32)20-7-5-4-6-8-20/h4-10,17,19,22,25,31H,3,11-16,18H2,1-2H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxypropyl)piperidin-1-yl]butyl]-N-methylbenzamide?
N-[2-(3,4-dichlorophenyl)-4-[4-(1-hydroxypropyl)piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 477.48 g/mol, XLogP of 5.72, 9 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-hydroxypropyl)piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 22405758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).