N-[3-cyano-4-[1-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperidin-4-yl]phenyl]-2-ethylbutanamide;ethane

C30H38N4O2 — CID 144674342

IUPACN-[3-cyano-4-[1-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperidin-4-yl]phenyl]-2-ethylbutanamide;ethane
SMILESCC.CCC(CC)C(=O)Nc1ccc(C2CCN(C3C=CC(=O)Nc4ccccc43)CC2)c(C#N)c1
InChIInChI=1S/C28H32N4O2.C2H6/c1-3-19(4-2)28(34)30-22-9-10-23(21(17-22)18-29)20-13-15-32(16-14-20)26-11-12-27(33)31-25-8-6-5-7-24(25)26;1-2/h5-12,17,19-20,26H,3-4,13-16H2,1-2H3,(H,30,34)(H,31,33);1-2H3
InChIKeyHYYMJMMOTRLNHG-UHFFFAOYSA-N
MW486.66 g/mol
LogP6.39
Rot. Bonds6

About N-[3-cyano-4-[1-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperidin-4-yl]phenyl]-2-ethylbutanamide;ethane

N-[3-cyano-4-[1-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperidin-4-yl]phenyl]-2-ethylbutanamide;ethane (PubChem CID 144674342) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[3-cyano-4-[1-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperidin-4-yl]phenyl]-2-ethylbutanamide;ethane.

Molecular Properties

Compound NameN-[3-cyano-4-[1-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperidin-4-yl]phenyl]-2-ethylbutanamide;ethane
PubChem CID144674342
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC NameN-[3-cyano-4-[1-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperidin-4-yl]phenyl]-2-ethylbutanamide;ethane
SMILESCC.CCC(CC)C(=O)Nc1ccc(C2CCN(C3C=CC(=O)Nc4ccccc43)CC2)c(C#N)c1
InChIInChI=1S/C28H32N4O2.C2H6/c1-3-19(4-2)28(34)30-22-9-10-23(21(17-22)18-29)20-13-15-32(16-14-20)26-11-12-27(33)31-25-8-6-5-7-24(25)26;1-2/h5-12,17,19-20,26H,3-4,13-16H2,1-2H3,(H,30,34)(H,31,33);1-2H3
InChIKeyHYYMJMMOTRLNHG-UHFFFAOYSA-N
XLogP6.39
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide
CID 25255232
N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide
CID 16667330
N-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 58870639
N-[3-cyano-4-[(2R)-2-methyl-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide
CID 90316456
2,2-dimethyl-N-[3-methyl-4-[2-methyl-4-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperazin-1-yl]phenyl]propanamide
CID 123893806
2-(aminomethyl)-N-(3,4-dicyanophenyl)butanamide
CID 114001896
N-[3-cyano-4-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2,2-dimethylbutanamide
CID 90316541
N-[3-chloro-4-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-ethylbutanamide
CID 90316455
2-ethyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)butanamide
CID 110732693
(4R)-N-(4-chloro-3-cyanophenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 52550109
N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide
CID 108924026
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide
CID 111485547

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[1-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperidin-4-yl]phenyl]-2-ethylbutanamide;ethane?
The IUPAC name of N-[3-cyano-4-[1-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperidin-4-yl]phenyl]-2-ethylbutanamide;ethane (CID 144674342) is N-[3-cyano-4-[1-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperidin-4-yl]phenyl]-2-ethylbutanamide;ethane.
What is the SMILES notation for N-[3-cyano-4-[1-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperidin-4-yl]phenyl]-2-ethylbutanamide;ethane?
The canonical SMILES for N-[3-cyano-4-[1-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperidin-4-yl]phenyl]-2-ethylbutanamide;ethane is CC.CCC(CC)C(=O)Nc1ccc(C2CCN(C3C=CC(=O)Nc4ccccc43)CC2)c(C#N)c1.
What is the InChIKey of N-[3-cyano-4-[1-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperidin-4-yl]phenyl]-2-ethylbutanamide;ethane?
The InChIKey is HYYMJMMOTRLNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2.C2H6/c1-3-19(4-2)28(34)30-22-9-10-23(21(17-22)18-29)20-13-15-32(16-14-20)26-11-12-27(33)31-25-8-6-5-7-24(25)26;1-2/h5-12,17,19-20,26H,3-4,13-16H2,1-2H3,(H,30,34)(H,31,33);1-2H3.
What are the key properties of N-[3-cyano-4-[1-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperidin-4-yl]phenyl]-2-ethylbutanamide;ethane?
N-[3-cyano-4-[1-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperidin-4-yl]phenyl]-2-ethylbutanamide;ethane has a molecular weight of 486.66 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[1-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperidin-4-yl]phenyl]-2-ethylbutanamide;ethane is sourced from PubChem (CID 144674342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).