3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide

C21H29N3O2 — CID 3319779

IUPAC3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(C=C(C#N)C(=O)NCCCN2CCOCC2)cc1
InChIInChI=1S/C21H29N3O2/c1-21(2,3)19-7-5-17(6-8-19)15-18(16-22)20(25)23-9-4-10-24-11-13-26-14-12-24/h5-8,15H,4,9-14H2,1-3H3,(H,23,25)
InChIKeyZXYYVPFSEOSSJD-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.73
Rot. Bonds6

About 3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide

3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide (PubChem CID 3319779) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
PubChem CID3319779
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(C=C(C#N)C(=O)NCCCN2CCOCC2)cc1
InChIInChI=1S/C21H29N3O2/c1-21(2,3)19-7-5-17(6-8-19)15-18(16-22)20(25)23-9-4-10-24-11-13-26-14-12-24/h5-8,15H,4,9-14H2,1-3H3,(H,23,25)
InChIKeyZXYYVPFSEOSSJD-UHFFFAOYSA-N
XLogP2.73
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)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

(E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 845852
(E)-2-cyano-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842847
(E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 6076999
(E)-3-(4-tert-butylphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2259539
3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 3749505
2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 3140310
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7939516
(E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 144927766
4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid
CID 11340416
2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 123851126
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The IUPAC name of 3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide (CID 3319779) is 3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide is CC(C)(C)c1ccc(C=C(C#N)C(=O)NCCCN2CCOCC2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The InChIKey is ZXYYVPFSEOSSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-21(2,3)19-7-5-17(6-8-19)15-18(16-22)20(25)23-9-4-10-24-11-13-26-14-12-24/h5-8,15H,4,9-14H2,1-3H3,(H,23,25).
What are the key properties of 3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide has a molecular weight of 355.48 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide is sourced from PubChem (CID 3319779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).