N-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide

C31H35N3O — CID 25255232

IUPACN-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCC(C(c3ccccc3)c3ccccc3)CC2)c(C#N)c1
InChIInChI=1S/C31H35N3O/c1-3-23(4-2)31(35)33-28-15-16-29(27(21-28)22-32)34-19-17-26(18-20-34)30(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-16,21,23,26,30H,3-4,17-20H2,1-2H3,(H,33,35)
InChIKeyXVZRLSNTIZUBFF-UHFFFAOYSA-N
MW465.64 g/mol
LogP6.98
Rot. Bonds8

About N-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide

N-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide (PubChem CID 25255232) has the molecular formula C31H35N3O and a molecular weight of 465.64 g/mol. Its IUPAC name is N-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide
PubChem CID25255232
Molecular FormulaC31H35N3O
Molecular Weight465.64 g/mol
Exact Mass465.28
IUPAC NameN-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCC(C(c3ccccc3)c3ccccc3)CC2)c(C#N)c1
InChIInChI=1S/C31H35N3O/c1-3-23(4-2)31(35)33-28-15-16-29(27(21-28)22-32)34-19-17-26(18-20-34)30(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-16,21,23,26,30H,3-4,17-20H2,1-2H3,(H,33,35)
InChIKeyXVZRLSNTIZUBFF-UHFFFAOYSA-N
XLogP6.98
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide
CID 16667330
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide
CID 111485547
N-[3-cyano-4-[1-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperidin-4-yl]phenyl]-2-ethylbutanamide;ethane
CID 144674342
4-(4-benzhydrylpiperidin-1-yl)-3-(phenylcarbamoylamino)benzamide
CID 11420741
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-propylpentanamide
CID 16667137
2-ethyl-N-(1-methyl-2,3-dihydroindol-5-yl)butanamide
CID 110729318
2-(aminomethyl)-N-(3,4-dicyanophenyl)butanamide
CID 114001896
5-chloro-2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]benzonitrile
CID 133299526
diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium
CID 143452986
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile
CID 24651458
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]furan-2-carboxamide
CID 111485570
N-(3-benzoylphenyl)-2-ethylbutanamide
CID 974891

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide?
The IUPAC name of N-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide (CID 25255232) is N-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide?
The canonical SMILES for N-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc(N2CCC(C(c3ccccc3)c3ccccc3)CC2)c(C#N)c1.
What is the InChIKey of N-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide?
The InChIKey is XVZRLSNTIZUBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O/c1-3-23(4-2)31(35)33-28-15-16-29(27(21-28)22-32)34-19-17-26(18-20-34)30(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-16,21,23,26,30H,3-4,17-20H2,1-2H3,(H,33,35).
What are the key properties of N-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide?
N-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide has a molecular weight of 465.64 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide is sourced from PubChem (CID 25255232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).