N-[2-(3,4-Dichloro-phenyl)-4-(4-propyl-piperidin-1-yl)-butyl]-N-methyl-benzamide

C26H34Cl2N2O — CID 22405734

IUPACN-[2-(3,4-dichlorophenyl)-4-(4-propylpiperidin-1-yl)butyl]-N-methylbenzamide
SMILESCCCC1CCN(CC1)CCC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl
InChIInChI=1S/C26H34Cl2N2O/c1-3-7-20-12-15-30(16-13-20)17-14-23(22-10-11-24(27)25(28)18-22)19-29(2)26(31)21-8-5-4-6-9-21/h4-6,8-11,18,20,23H,3,7,12-17,19H2,1-2H3
InChIKeyYRYHAIASPFZMBI-UHFFFAOYSA-N
MW461.50 g/mol
LogP7.10
Rot. Bonds9

About N-[2-(3,4-Dichloro-phenyl)-4-(4-propyl-piperidin-1-yl)-butyl]-N-methyl-benzamide

N-[2-(3,4-Dichloro-phenyl)-4-(4-propyl-piperidin-1-yl)-butyl]-N-methyl-benzamide (PubChem CID 22405734) has the molecular formula C26H34Cl2N2O and a molecular weight of 461.50 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-(4-propylpiperidin-1-yl)butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-Dichloro-phenyl)-4-(4-propyl-piperidin-1-yl)-butyl]-N-methyl-benzamide
PubChem CID22405734
Molecular FormulaC26H34Cl2N2O
Molecular Weight461.50 g/mol
Exact Mass460.20
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-(4-propylpiperidin-1-yl)butyl]-N-methylbenzamide
SMILESCCCC1CCN(CC1)CCC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl
InChIInChI=1S/C26H34Cl2N2O/c1-3-7-20-12-15-30(16-13-20)17-14-23(22-10-11-24(27)25(28)18-22)19-29(2)26(31)21-8-5-4-6-9-21/h4-6,8-11,18,20,23H,3,7,12-17,19H2,1-2H3
InChIKeyYRYHAIASPFZMBI-UHFFFAOYSA-N
XLogP7.10
TPSA23.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity532

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.50
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-Dichloro-phenyl)-4-(4-propyl-piperidin-1-yl)-butyl]-N-methyl-benzamide?
The IUPAC name of N-[2-(3,4-Dichloro-phenyl)-4-(4-propyl-piperidin-1-yl)-butyl]-N-methyl-benzamide (CID 22405734) is N-[2-(3,4-dichlorophenyl)-4-(4-propylpiperidin-1-yl)butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-Dichloro-phenyl)-4-(4-propyl-piperidin-1-yl)-butyl]-N-methyl-benzamide?
The canonical SMILES for N-[2-(3,4-Dichloro-phenyl)-4-(4-propyl-piperidin-1-yl)-butyl]-N-methyl-benzamide is CCCC1CCN(CC1)CCC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl.
What is the InChIKey of N-[2-(3,4-Dichloro-phenyl)-4-(4-propyl-piperidin-1-yl)-butyl]-N-methyl-benzamide?
The InChIKey is YRYHAIASPFZMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N2O/c1-3-7-20-12-15-30(16-13-20)17-14-23(22-10-11-24(27)25(28)18-22)19-29(2)26(31)21-8-5-4-6-9-21/h4-6,8-11,18,20,23H,3,7,12-17,19H2,1-2H3.
What are the key properties of N-[2-(3,4-Dichloro-phenyl)-4-(4-propyl-piperidin-1-yl)-butyl]-N-methyl-benzamide?
N-[2-(3,4-Dichloro-phenyl)-4-(4-propyl-piperidin-1-yl)-butyl]-N-methyl-benzamide has a molecular weight of 461.50 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-Dichloro-phenyl)-4-(4-propyl-piperidin-1-yl)-butyl]-N-methyl-benzamide is sourced from PubChem (CID 22405734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).