N-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-2-yl]-4-methylbenzamide

C25H32Cl2N2O — CID 20613253

IUPACN-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(CC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C(C)C)cc1
InChIInChI=1S/C25H32Cl2N2O/c1-17(2)24(28-25(30)21-7-4-18(3)5-8-21)15-19-10-12-29(13-11-19)16-20-6-9-22(26)23(27)14-20/h4-9,14,17,19,24H,10-13,15-16H2,1-3H3,(H,28,30)
InChIKeyDLVIZPKIHPEVAO-UHFFFAOYSA-N
MW447.45 g/mol
LogP6.36
Rot. Bonds7

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

N-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-2-yl]-4-methylbenzamide (PubChem CID 20613253) has the molecular formula C25H32Cl2N2O and a molecular weight of 447.45 g/mol. Its IUPAC name is N-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-2-yl]-4-methylbenzamide
PubChem CID20613253
Molecular FormulaC25H32Cl2N2O
Molecular Weight447.45 g/mol
Exact Mass446.19
IUPAC NameN-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(CC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C(C)C)cc1
InChIInChI=1S/C25H32Cl2N2O/c1-17(2)24(28-25(30)21-7-4-18(3)5-8-21)15-19-10-12-29(13-11-19)16-20-6-9-22(26)23(27)14-20/h4-9,14,17,19,24H,10-13,15-16H2,1-3H3,(H,28,30)
InChIKeyDLVIZPKIHPEVAO-UHFFFAOYSA-N
XLogP6.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-2-yl]-4-methylbenzamide (CID 20613253) is N-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(CC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C(C)C)cc1.
What is the InChIKey of N-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-2-yl]-4-methylbenzamide?
The InChIKey is DLVIZPKIHPEVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O/c1-17(2)24(28-25(30)21-7-4-18(3)5-8-21)15-19-10-12-29(13-11-19)16-20-6-9-22(26)23(27)14-20/h4-9,14,17,19,24H,10-13,15-16H2,1-3H3,(H,28,30).
What are the key properties of N-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-2-yl]-4-methylbenzamide?
N-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-2-yl]-4-methylbenzamide has a molecular weight of 447.45 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 20613253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).