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

C30H37N3O2 — CID 45483286

IUPAC4-[N-(1-benzylpiperidin-4-yl)-3-(hydroxymethyl)anilino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(CO)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H37N3O2/c1-3-32(4-2)30(35)26-13-15-27(16-14-26)33(29-12-8-11-25(21-29)23-34)28-17-19-31(20-18-28)22-24-9-6-5-7-10-24/h5-16,21,28,34H,3-4,17-20,22-23H2,1-2H3
InChIKeyRQYQDVZKXQROMJ-UHFFFAOYSA-N
MW471.65 g/mol
LogP5.46
Rot. Bonds9

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

4-[N-(1-benzylpiperidin-4-yl)-3-(hydroxymethyl)anilino]-N,N-diethylbenzamide (PubChem CID 45483286) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 4-[N-(1-benzylpiperidin-4-yl)-3-(hydroxymethyl)anilino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[N-(1-benzylpiperidin-4-yl)-3-(hydroxymethyl)anilino]-N,N-diethylbenzamide
PubChem CID45483286
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC Name4-[N-(1-benzylpiperidin-4-yl)-3-(hydroxymethyl)anilino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(CO)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H37N3O2/c1-3-32(4-2)30(35)26-13-15-27(16-14-26)33(29-12-8-11-25(21-29)23-34)28-17-19-31(20-18-28)22-24-9-6-5-7-10-24/h5-16,21,28,34H,3-4,17-20,22-23H2,1-2H3
InChIKeyRQYQDVZKXQROMJ-UHFFFAOYSA-N
XLogP5.46
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-((1-benzylpiperidin-4-yl)(3-hydroxyphenyl)amino)-N,N-diethylbenzamide
CID 9911987
4-((1-benzylpiperidin-4-yl)(3-carbamoylphenyl)amino)-N,N-diethylbenzamide
CID 10206319
N,N-diethyl-4-((3-hydroxyphenyl)(1-phenethylpiperidin-4-yl)amino)benzamide
CID 45486055
4-((1-benzylpiperidin-4-yl)(3-formylphenyl)amino)-N,N-diethylbenzamide
CID 45483211
4-((1-benzylpiperidin-4-yl)(3-((dimethylamino)methyl)phenyl)amino)-N,N-diethylbenzamide
CID 45483185
4-((1-benzylpiperidin-4-yl)(3-(1-hydroxyethyl)phenyl)amino)-N,N-diethylbenzamide
CID 45483251
4-((3-acetylphenyl)(1-benzylpiperidin-4-yl)amino)-N,N-diethylbenzamide
CID 45483259
Methyl 3-((1-benzylpiperidin-4-yl)(4-(diethylcarbamoyl)phenyl)amino)benzoate
CID 45483648
3-((1-benzylpiperidin-4-yl)(4-(diethylcarbamoyl)phenyl)amino)-N,N-dimethylbenzamide
CID 45483657
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]benzamide
CID 71521171
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
CID 71521282
N-[4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 132822146

Frequently Asked Questions

What is the IUPAC name of 4-[N-(1-benzylpiperidin-4-yl)-3-(hydroxymethyl)anilino]-N,N-diethylbenzamide?
The IUPAC name of 4-[N-(1-benzylpiperidin-4-yl)-3-(hydroxymethyl)anilino]-N,N-diethylbenzamide (CID 45483286) is 4-[N-(1-benzylpiperidin-4-yl)-3-(hydroxymethyl)anilino]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[N-(1-benzylpiperidin-4-yl)-3-(hydroxymethyl)anilino]-N,N-diethylbenzamide?
The canonical SMILES for 4-[N-(1-benzylpiperidin-4-yl)-3-(hydroxymethyl)anilino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(N(c2cccc(CO)c2)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[N-(1-benzylpiperidin-4-yl)-3-(hydroxymethyl)anilino]-N,N-diethylbenzamide?
The InChIKey is RQYQDVZKXQROMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-3-32(4-2)30(35)26-13-15-27(16-14-26)33(29-12-8-11-25(21-29)23-34)28-17-19-31(20-18-28)22-24-9-6-5-7-10-24/h5-16,21,28,34H,3-4,17-20,22-23H2,1-2H3.
What are the key properties of 4-[N-(1-benzylpiperidin-4-yl)-3-(hydroxymethyl)anilino]-N,N-diethylbenzamide?
4-[N-(1-benzylpiperidin-4-yl)-3-(hydroxymethyl)anilino]-N,N-diethylbenzamide has a molecular weight of 471.65 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(1-benzylpiperidin-4-yl)-3-(hydroxymethyl)anilino]-N,N-diethylbenzamide is sourced from PubChem (CID 45483286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).