(Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide

C16H21N3O2 — CID 108833876

IUPAC(Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\NCc1cccc(OC)c1
InChIInChI=1S/C16H21N3O2/c1-3-4-8-19-16(20)14(10-17)12-18-11-13-6-5-7-15(9-13)21-2/h5-7,9,12,18H,3-4,8,11H2,1-2H3,(H,19,20)/b14-12-
InChIKeyUCUQNRLHDBDKMA-OWBHPGMISA-N
MW287.36 g/mol
LogP2.11
Rot. Bonds8

About (Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide

(Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide (PubChem CID 108833876) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
PubChem CID108833876
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\NCc1cccc(OC)c1
InChIInChI=1S/C16H21N3O2/c1-3-4-8-19-16(20)14(10-17)12-18-11-13-6-5-7-15(9-13)21-2/h5-7,9,12,18H,3-4,8,11H2,1-2H3,(H,19,20)/b14-12-
InChIKeyUCUQNRLHDBDKMA-OWBHPGMISA-N
XLogP2.11
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
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 (Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]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

6-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845371
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833136
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815648
(Z)-N-(3-butoxypropyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108837219
(Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108837222
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(4-methylphenyl)prop-2-enamide
CID 108817499
(Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836959
(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840948
(Z)-N-(4-aminophenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
CID 108818245
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836849
(Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839086
(Z)-3-(butylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838801

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide?
The IUPAC name of (Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide (CID 108833876) is (Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide is CCCCNC(=O)/C(C#N)=C\NCc1cccc(OC)c1.
What is the InChIKey of (Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide?
The InChIKey is UCUQNRLHDBDKMA-OWBHPGMISA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-4-8-19-16(20)14(10-17)12-18-11-13-6-5-7-15(9-13)21-2/h5-7,9,12,18H,3-4,8,11H2,1-2H3,(H,19,20)/b14-12-.
What are the key properties of (Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide?
(Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide has a molecular weight of 287.36 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide is sourced from PubChem (CID 108833876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).