(2R)-2-cyano-N-cyclohexyl-3-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]propanamide

C21H25N3O3 — CID 98450066

IUPAC(2R)-2-cyano-N-cyclohexyl-3-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]propanamide
SMILESN#C[C@@H](C(=O)NC1CCCCC1)C(=O)c1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C21H25N3O3/c22-14-18(21(27)23-16-6-2-1-3-7-16)20(26)15-9-11-17(12-10-15)24-13-5-4-8-19(24)25/h9-12,16,18H,1-8,13H2,(H,23,27)/t18-/m1/s1
InChIKeyBXXXCMDDXGEPNO-GOSISDBHSA-N
MW367.45 g/mol
LogP2.97
Rot. Bonds5

About (2R)-2-cyano-N-cyclohexyl-3-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]propanamide

(2R)-2-cyano-N-cyclohexyl-3-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]propanamide (PubChem CID 98450066) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2R)-2-cyano-N-cyclohexyl-3-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-cyano-N-cyclohexyl-3-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]propanamide
PubChem CID98450066
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(2R)-2-cyano-N-cyclohexyl-3-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]propanamide
SMILESN#C[C@@H](C(=O)NC1CCCCC1)C(=O)c1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C21H25N3O3/c22-14-18(21(27)23-16-6-2-1-3-7-16)20(26)15-9-11-17(12-10-15)24-13-5-4-8-19(24)25/h9-12,16,18H,1-8,13H2,(H,23,27)/t18-/m1/s1
InChIKeyBXXXCMDDXGEPNO-GOSISDBHSA-N
XLogP2.97
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-N-cyclohexyl-3-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]propanamide?
The IUPAC name of (2R)-2-cyano-N-cyclohexyl-3-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]propanamide (CID 98450066) is (2R)-2-cyano-N-cyclohexyl-3-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-cyano-N-cyclohexyl-3-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]propanamide?
The canonical SMILES for (2R)-2-cyano-N-cyclohexyl-3-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]propanamide is N#C[C@@H](C(=O)NC1CCCCC1)C(=O)c1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of (2R)-2-cyano-N-cyclohexyl-3-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]propanamide?
The InChIKey is BXXXCMDDXGEPNO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N3O3/c22-14-18(21(27)23-16-6-2-1-3-7-16)20(26)15-9-11-17(12-10-15)24-13-5-4-8-19(24)25/h9-12,16,18H,1-8,13H2,(H,23,27)/t18-/m1/s1.
What are the key properties of (2R)-2-cyano-N-cyclohexyl-3-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]propanamide?
(2R)-2-cyano-N-cyclohexyl-3-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]propanamide has a molecular weight of 367.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-N-cyclohexyl-3-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]propanamide is sourced from PubChem (CID 98450066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).