N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide

C28H36N4O2 — CID 16667330

IUPACN-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide
SMILESCCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)C(CC)CC)cc2C#N)CC1
InChIInChI=1S/C28H36N4O2/c1-4-20(5-2)27(33)31-24-12-13-25(23(18-24)19-29)32-16-14-22(15-17-32)26(28(34)30-6-3)21-10-8-7-9-11-21/h7-13,18,20,22,26H,4-6,14-17H2,1-3H3,(H,30,34)(H,31,33)
InChIKeySSSKBDJWTZGYOB-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.07
Rot. Bonds9

About N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide

N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide (PubChem CID 16667330) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide
PubChem CID16667330
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC NameN-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide
SMILESCCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)C(CC)CC)cc2C#N)CC1
InChIInChI=1S/C28H36N4O2/c1-4-20(5-2)27(33)31-24-12-13-25(23(18-24)19-29)32-16-14-22(15-17-32)26(28(34)30-6-3)21-10-8-7-9-11-21/h7-13,18,20,22,26H,4-6,14-17H2,1-3H3,(H,30,34)(H,31,33)
InChIKeySSSKBDJWTZGYOB-UHFFFAOYSA-N
XLogP5.07
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide
CID 25255232
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-propylpentanamide
CID 16667137
2-[1-[4-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide
CID 16667140
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide
CID 111485547
2-[1-[4-[[(3E)-4-aminooxy-2-methylpenta-1,3-dien-3-yl]carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide
CID 89362254
N-[3-cyano-4-[1-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperidin-4-yl]phenyl]-2-ethylbutanamide;ethane
CID 144674342
N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide
CID 58787317
2-cyclopropyl-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-phenylacetamide
CID 110623306
(2R)-N-(cyanomethyl)-2-cyclohexyl-2-phenylacetamide
CID 125465712
2-(aminomethyl)-N-(3,4-dicyanophenyl)butanamide
CID 114001896
2-ethyl-N-(1-methyl-2,3-dihydroindol-5-yl)butanamide
CID 110729318
5-chloro-2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]benzonitrile
CID 133299526

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide?
The IUPAC name of N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide (CID 16667330) is N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide?
The canonical SMILES for N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide is CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)C(CC)CC)cc2C#N)CC1.
What is the InChIKey of N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide?
The InChIKey is SSSKBDJWTZGYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-4-20(5-2)27(33)31-24-12-13-25(23(18-24)19-29)32-16-14-22(15-17-32)26(28(34)30-6-3)21-10-8-7-9-11-21/h7-13,18,20,22,26H,4-6,14-17H2,1-3H3,(H,30,34)(H,31,33).
What are the key properties of N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide?
N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide has a molecular weight of 460.62 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide is sourced from PubChem (CID 16667330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).