N-[4-(3,4-dichlorophenyl)-2-methyl-4-oxo-3-(piperidin-1-ylmethyl)butyl]-4-methylbenzamide

C25H30Cl2N2O2 — CID 57016393

IUPACN-[4-(3,4-dichlorophenyl)-2-methyl-4-oxo-3-(piperidin-1-ylmethyl)butyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)C(CN2CCCCC2)C(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H30Cl2N2O2/c1-17-6-8-19(9-7-17)25(31)28-15-18(2)21(16-29-12-4-3-5-13-29)24(30)20-10-11-22(26)23(27)14-20/h6-11,14,18,21H,3-5,12-13,15-16H2,1-2H3,(H,28,31)
InChIKeyADIIJLPTMWYEKM-UHFFFAOYSA-N
MW461.43 g/mol
LogP5.65
Rot. Bonds8

About N-[4-(3,4-dichlorophenyl)-2-methyl-4-oxo-3-(piperidin-1-ylmethyl)butyl]-4-methylbenzamide

N-[4-(3,4-dichlorophenyl)-2-methyl-4-oxo-3-(piperidin-1-ylmethyl)butyl]-4-methylbenzamide (PubChem CID 57016393) has the molecular formula C25H30Cl2N2O2 and a molecular weight of 461.43 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)-2-methyl-4-oxo-3-(piperidin-1-ylmethyl)butyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)-2-methyl-4-oxo-3-(piperidin-1-ylmethyl)butyl]-4-methylbenzamide
PubChem CID57016393
Molecular FormulaC25H30Cl2N2O2
Molecular Weight461.43 g/mol
Exact Mass460.17
IUPAC NameN-[4-(3,4-dichlorophenyl)-2-methyl-4-oxo-3-(piperidin-1-ylmethyl)butyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)C(CN2CCCCC2)C(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H30Cl2N2O2/c1-17-6-8-19(9-7-17)25(31)28-15-18(2)21(16-29-12-4-3-5-13-29)24(30)20-10-11-22(26)23(27)14-20/h6-11,14,18,21H,3-5,12-13,15-16H2,1-2H3,(H,28,31)
InChIKeyADIIJLPTMWYEKM-UHFFFAOYSA-N
XLogP5.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.43
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dichlorophenyl)-2-methyl-4-oxo-3-(piperidin-1-ylmethyl)butyl]-4-methylbenzamide?
The IUPAC name of N-[4-(3,4-dichlorophenyl)-2-methyl-4-oxo-3-(piperidin-1-ylmethyl)butyl]-4-methylbenzamide (CID 57016393) is N-[4-(3,4-dichlorophenyl)-2-methyl-4-oxo-3-(piperidin-1-ylmethyl)butyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)-2-methyl-4-oxo-3-(piperidin-1-ylmethyl)butyl]-4-methylbenzamide?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)-2-methyl-4-oxo-3-(piperidin-1-ylmethyl)butyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC(C)C(CN2CCCCC2)C(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)-2-methyl-4-oxo-3-(piperidin-1-ylmethyl)butyl]-4-methylbenzamide?
The InChIKey is ADIIJLPTMWYEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O2/c1-17-6-8-19(9-7-17)25(31)28-15-18(2)21(16-29-12-4-3-5-13-29)24(30)20-10-11-22(26)23(27)14-20/h6-11,14,18,21H,3-5,12-13,15-16H2,1-2H3,(H,28,31).
What are the key properties of N-[4-(3,4-dichlorophenyl)-2-methyl-4-oxo-3-(piperidin-1-ylmethyl)butyl]-4-methylbenzamide?
N-[4-(3,4-dichlorophenyl)-2-methyl-4-oxo-3-(piperidin-1-ylmethyl)butyl]-4-methylbenzamide has a molecular weight of 461.43 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)-2-methyl-4-oxo-3-(piperidin-1-ylmethyl)butyl]-4-methylbenzamide is sourced from PubChem (CID 57016393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).