(Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide

C18H25N3O — CID 108820821

IUPAC(Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)CCN/C=C(/C#N)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C18H25N3O/c1-13(2)9-10-20-12-16(11-19)18(22)21-17-7-5-15(6-8-17)14(3)4/h5-8,12-14,20H,9-10H2,1-4H3,(H,21,22)/b16-12-
InChIKeyDNBAJBHZHXMRFA-VBKFSLOCSA-N
MW299.42 g/mol
LogP3.79
Rot. Bonds7

About (Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide

(Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108820821) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID108820821
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name(Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)CCN/C=C(/C#N)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C18H25N3O/c1-13(2)9-10-20-12-16(11-19)18(22)21-17-7-5-15(6-8-17)14(3)4/h5-8,12-14,20H,9-10H2,1-4H3,(H,21,22)/b16-12-
InChIKeyDNBAJBHZHXMRFA-VBKFSLOCSA-N
XLogP3.79
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)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

(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820870
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108827247
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820853
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820788
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide
CID 108820768
(Z)-N-(4-aminophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108817925
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820737
(Z)-2-cyano-3-(cyclopentylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820576
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(3-hydroxypropylamino)prop-2-enamide
CID 108818647
(Z)-2-cyano-N-(4-propan-2-ylphenyl)-3-(pyridin-2-ylamino)prop-2-enamide
CID 108820717
(Z)-N-(4-chlorophenyl)-2-cyano-3-(3-hydroxypropylamino)prop-2-enamide
CID 108860826

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide (CID 108820821) is (Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)CCN/C=C(/C#N)C(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of (Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is DNBAJBHZHXMRFA-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H25N3O/c1-13(2)9-10-20-12-16(11-19)18(22)21-17-7-5-15(6-8-17)14(3)4/h5-8,12-14,20H,9-10H2,1-4H3,(H,21,22)/b16-12-.
What are the key properties of (Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 299.42 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-methylbutylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108820821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).