2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide

C23H29N3O4 — CID 3139313

IUPAC2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide
SMILESN#CC(=Cc1ccc(OCC(=O)NCC2CCCO2)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C23H29N3O4/c24-14-18(23(28)26-19-5-2-1-3-6-19)13-17-8-10-20(11-9-17)30-16-22(27)25-15-21-7-4-12-29-21/h8-11,13,19,21H,1-7,12,15-16H2,(H,25,27)(H,26,28)
InChIKeyODRITFSRQKRTOE-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.72
Rot. Bonds8

About 2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide

2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide (PubChem CID 3139313) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide
PubChem CID3139313
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide
SMILESN#CC(=Cc1ccc(OCC(=O)NCC2CCCO2)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C23H29N3O4/c24-14-18(23(28)26-19-5-2-1-3-6-19)13-17-8-10-20(11-9-17)30-16-22(27)25-15-21-7-4-12-29-21/h8-11,13,19,21H,1-7,12,15-16H2,(H,25,27)(H,26,28)
InChIKeyODRITFSRQKRTOE-UHFFFAOYSA-N
XLogP2.72
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide
CID 3140809
(Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768262
(E)-2-cyano-3-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 40796321
N-cyclohexyl-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832321
(E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6277803
(E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126204395
(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6387176
(Z)-3-(4-butoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 19175534
(Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 17278597
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
2-cyano-N-cyclopentyl-3-(4-propoxyphenyl)prop-2-enamide
CID 5123323
3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid
CID 3647815

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide (CID 3139313) is 2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide is N#CC(=Cc1ccc(OCC(=O)NCC2CCCO2)cc1)C(=O)NC1CCCCC1.
What is the InChIKey of 2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide?
The InChIKey is ODRITFSRQKRTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c24-14-18(23(28)26-19-5-2-1-3-6-19)13-17-8-10-20(11-9-17)30-16-22(27)25-15-21-7-4-12-29-21/h8-11,13,19,21H,1-7,12,15-16H2,(H,25,27)(H,26,28).
What are the key properties of 2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide?
2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide has a molecular weight of 411.50 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-cyclohexyl-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 3139313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).