(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide

C15H18BrN3O — CID 108820496

IUPAC(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\NCCc1cccc(Br)c1
InChIInChI=1S/C15H18BrN3O/c1-2-7-19-15(20)13(10-17)11-18-8-6-12-4-3-5-14(16)9-12/h3-5,9,11,18H,2,6-8H2,1H3,(H,19,20)/b13-11-
InChIKeyWKOGIMRGDYZXTH-QBFSEMIESA-N
MW336.23 g/mol
LogP2.51
Rot. Bonds7

About (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide

(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide (PubChem CID 108820496) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide
PubChem CID108820496
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\NCCc1cccc(Br)c1
InChIInChI=1S/C15H18BrN3O/c1-2-7-19-15(20)13(10-17)11-18-8-6-12-4-3-5-14(16)9-12/h3-5,9,11,18H,2,6-8H2,1H3,(H,19,20)/b13-11-
InChIKeyWKOGIMRGDYZXTH-QBFSEMIESA-N
XLogP2.51
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.51
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]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854700
(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide
CID 108820383
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817513
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855446
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-propylprop-2-enamide
CID 108820427
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824970
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815289
ethyl 2-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827207
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844639
3-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819751
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833526
(Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835187

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide?
The IUPAC name of (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide (CID 108820496) is (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide?
The canonical SMILES for (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C\NCCc1cccc(Br)c1.
What is the InChIKey of (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide?
The InChIKey is WKOGIMRGDYZXTH-QBFSEMIESA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-2-7-19-15(20)13(10-17)11-18-8-6-12-4-3-5-14(16)9-12/h3-5,9,11,18H,2,6-8H2,1H3,(H,19,20)/b13-11-.
What are the key properties of (Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide?
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide has a molecular weight of 336.23 g/mol, XLogP of 2.51, 7 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-propylprop-2-enamide is sourced from PubChem (CID 108820496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).