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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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).