3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]-N,N-dimethylbenzamide

C32H40N4O2 — CID 45483657

IUPAC3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]-N,N-dimethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(C(=O)N(C)C)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C32H40N4O2/c1-5-35(6-2)32(38)26-15-17-28(18-16-26)36(30-14-10-13-27(23-30)31(37)33(3)4)29-19-21-34(22-20-29)24-25-11-8-7-9-12-25/h7-18,23,29H,5-6,19-22,24H2,1-4H3
InChIKeyDLFHYNBGSVLXDR-UHFFFAOYSA-N
MW512.70 g/mol
LogP5.67
Rot. Bonds9

About 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]-N,N-dimethylbenzamide

3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]-N,N-dimethylbenzamide (PubChem CID 45483657) has the molecular formula C32H40N4O2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]-N,N-dimethylbenzamide
PubChem CID45483657
Molecular FormulaC32H40N4O2
Molecular Weight512.70 g/mol
Exact Mass512.32
IUPAC Name3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]-N,N-dimethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(C(=O)N(C)C)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C32H40N4O2/c1-5-35(6-2)32(38)26-15-17-28(18-16-26)36(30-14-10-13-27(23-30)31(37)33(3)4)29-19-21-34(22-20-29)24-25-11-8-7-9-12-25/h7-18,23,29H,5-6,19-22,24H2,1-4H3
InChIKeyDLFHYNBGSVLXDR-UHFFFAOYSA-N
XLogP5.67
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]-N,N-dimethylbenzamide (CID 45483657) is 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]-N,N-dimethylbenzamide is CCN(CC)C(=O)c1ccc(N(c2cccc(C(=O)N(C)C)c2)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]-N,N-dimethylbenzamide?
The InChIKey is DLFHYNBGSVLXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O2/c1-5-35(6-2)32(38)26-15-17-28(18-16-26)36(30-14-10-13-27(23-30)31(37)33(3)4)29-19-21-34(22-20-29)24-25-11-8-7-9-12-25/h7-18,23,29H,5-6,19-22,24H2,1-4H3.
What are the key properties of 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]-N,N-dimethylbenzamide?
3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]-N,N-dimethylbenzamide has a molecular weight of 512.70 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]-N,N-dimethylbenzamide is sourced from PubChem (CID 45483657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).