4-[N-(1-benzylpiperidin-4-yl)-3-[(dimethylamino)methyl]anilino]-N,N-diethylbenzamide

C32H42N4O — CID 45483185

IUPAC4-[N-(1-benzylpiperidin-4-yl)-3-[(dimethylamino)methyl]anilino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(CN(C)C)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C32H42N4O/c1-5-35(6-2)32(37)28-15-17-29(18-16-28)36(31-14-10-13-27(23-31)24-33(3)4)30-19-21-34(22-20-30)25-26-11-8-7-9-12-26/h7-18,23,30H,5-6,19-22,24-25H2,1-4H3
InChIKeyIAHYHCFVFBNLJM-UHFFFAOYSA-N
MW498.72 g/mol
LogP6.03
Rot. Bonds10

About 4-[N-(1-benzylpiperidin-4-yl)-3-[(dimethylamino)methyl]anilino]-N,N-diethylbenzamide

4-[N-(1-benzylpiperidin-4-yl)-3-[(dimethylamino)methyl]anilino]-N,N-diethylbenzamide (PubChem CID 45483185) has the molecular formula C32H42N4O and a molecular weight of 498.72 g/mol. Its IUPAC name is 4-[N-(1-benzylpiperidin-4-yl)-3-[(dimethylamino)methyl]anilino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[N-(1-benzylpiperidin-4-yl)-3-[(dimethylamino)methyl]anilino]-N,N-diethylbenzamide
PubChem CID45483185
Molecular FormulaC32H42N4O
Molecular Weight498.72 g/mol
Exact Mass498.34
IUPAC Name4-[N-(1-benzylpiperidin-4-yl)-3-[(dimethylamino)methyl]anilino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(CN(C)C)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C32H42N4O/c1-5-35(6-2)32(37)28-15-17-29(18-16-28)36(31-14-10-13-27(23-31)24-33(3)4)30-19-21-34(22-20-30)25-26-11-8-7-9-12-26/h7-18,23,30H,5-6,19-22,24-25H2,1-4H3
InChIKeyIAHYHCFVFBNLJM-UHFFFAOYSA-N
XLogP6.03
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.72
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[N-(1-benzylpiperidin-4-yl)-3-[(dimethylamino)methyl]anilino]-N,N-diethylbenzamide?
The IUPAC name of 4-[N-(1-benzylpiperidin-4-yl)-3-[(dimethylamino)methyl]anilino]-N,N-diethylbenzamide (CID 45483185) is 4-[N-(1-benzylpiperidin-4-yl)-3-[(dimethylamino)methyl]anilino]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[N-(1-benzylpiperidin-4-yl)-3-[(dimethylamino)methyl]anilino]-N,N-diethylbenzamide?
The canonical SMILES for 4-[N-(1-benzylpiperidin-4-yl)-3-[(dimethylamino)methyl]anilino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(N(c2cccc(CN(C)C)c2)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[N-(1-benzylpiperidin-4-yl)-3-[(dimethylamino)methyl]anilino]-N,N-diethylbenzamide?
The InChIKey is IAHYHCFVFBNLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O/c1-5-35(6-2)32(37)28-15-17-29(18-16-28)36(31-14-10-13-27(23-31)24-33(3)4)30-19-21-34(22-20-30)25-26-11-8-7-9-12-26/h7-18,23,30H,5-6,19-22,24-25H2,1-4H3.
What are the key properties of 4-[N-(1-benzylpiperidin-4-yl)-3-[(dimethylamino)methyl]anilino]-N,N-diethylbenzamide?
4-[N-(1-benzylpiperidin-4-yl)-3-[(dimethylamino)methyl]anilino]-N,N-diethylbenzamide has a molecular weight of 498.72 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(1-benzylpiperidin-4-yl)-3-[(dimethylamino)methyl]anilino]-N,N-diethylbenzamide is sourced from PubChem (CID 45483185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).