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

C19H18BrN3O — CID 108817513

IUPAC(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\NCCc2cccc(Br)c2)cc1
InChIInChI=1S/C19H18BrN3O/c1-14-5-7-18(8-6-14)23-19(24)16(12-21)13-22-10-9-15-3-2-4-17(20)11-15/h2-8,11,13,22H,9-10H2,1H3,(H,23,24)/b16-13-
InChIKeyLCAXBXBRELFWFZ-SSZFMOIBSA-N
MW384.28 g/mol
LogP3.94
Rot. Bonds6

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

(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 108817513) has the molecular formula C19H18BrN3O and a molecular weight of 384.28 g/mol. Its IUPAC name is (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
PubChem CID108817513
Molecular FormulaC19H18BrN3O
Molecular Weight384.28 g/mol
Exact Mass383.06
IUPAC Name(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\NCCc2cccc(Br)c2)cc1
InChIInChI=1S/C19H18BrN3O/c1-14-5-7-18(8-6-14)23-19(24)16(12-21)13-22-10-9-15-3-2-4-17(20)11-15/h2-8,11,13,22H,9-10H2,1H3,(H,23,24)/b16-13-
InChIKeyLCAXBXBRELFWFZ-SSZFMOIBSA-N
XLogP3.94
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 53.94
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'}

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Related Compounds

(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815289
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855446
3-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819751
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide
CID 108820496
(Z)-N-(4-bromophenyl)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108816011
(Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108859174
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858790
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824970
(Z)-2-cyano-N-(4-fluorophenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108852087
(Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854700
3-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoic acid
CID 108816391
ethyl 2-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827207

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 108817513) is (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\NCCc2cccc(Br)c2)cc1.
What is the InChIKey of (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is LCAXBXBRELFWFZ-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H18BrN3O/c1-14-5-7-18(8-6-14)23-19(24)16(12-21)13-22-10-9-15-3-2-4-17(20)11-15/h2-8,11,13,22H,9-10H2,1H3,(H,23,24)/b16-13-.
What are the key properties of (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 384.28 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108817513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).