(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide

C15H18BrN3O2 — CID 108833526

IUPAC(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C\NCCc1ccc(Br)cc1
InChIInChI=1S/C15H18BrN3O2/c1-21-9-8-19-15(20)13(10-17)11-18-7-6-12-2-4-14(16)5-3-12/h2-5,11,18H,6-9H2,1H3,(H,19,20)/b13-11-
InChIKeyKDKVKPJKWMXOMY-QBFSEMIESA-N
MW352.23 g/mol
LogP1.75
Rot. Bonds8

About (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide

(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 108833526) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
PubChem CID108833526
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C\NCCc1ccc(Br)cc1
InChIInChI=1S/C15H18BrN3O2/c1-21-9-8-19-15(20)13(10-17)11-18-7-6-12-2-4-14(16)5-3-12/h2-5,11,18H,6-9H2,1H3,(H,19,20)/b13-11-
InChIKeyKDKVKPJKWMXOMY-QBFSEMIESA-N
XLogP1.75
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 51.75
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)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)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)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836864
(Z)-2-cyano-N-(2-methoxyethyl)-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108833308
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836570
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-methoxyethyl)prop-2-enamide
CID 108833537
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide
CID 108820496
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833533
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847626
(Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108833309
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108836950
(Z)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108833979
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-propylprop-2-enamide
CID 108820427
methyl 3-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
CID 108829409

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide (CID 108833526) is (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide is COCCNC(=O)/C(C#N)=C\NCCc1ccc(Br)cc1.
What is the InChIKey of (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is KDKVKPJKWMXOMY-QBFSEMIESA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-21-9-8-19-15(20)13(10-17)11-18-7-6-12-2-4-14(16)5-3-12/h2-5,11,18H,6-9H2,1H3,(H,19,20)/b13-11-.
What are the key properties of (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 352.23 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 108833526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).