(Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide

C14H15BrClN3O — CID 108854700

IUPAC(Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCCc1cccc(Br)c1)C(=O)NCCCl
InChIInChI=1S/C14H15BrClN3O/c15-13-3-1-2-11(8-13)4-6-18-10-12(9-17)14(20)19-7-5-16/h1-3,8,10,18H,4-7H2,(H,19,20)/b12-10-
InChIKeyWVZODTBFJMVVCB-BENRWUELSA-N
MW356.65 g/mol
LogP2.34
Rot. Bonds7

About (Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide

(Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide (PubChem CID 108854700) has the molecular formula C14H15BrClN3O and a molecular weight of 356.65 g/mol. Its IUPAC name is (Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
PubChem CID108854700
Molecular FormulaC14H15BrClN3O
Molecular Weight356.65 g/mol
Exact Mass355.01
IUPAC Name(Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCCc1cccc(Br)c1)C(=O)NCCCl
InChIInChI=1S/C14H15BrClN3O/c15-13-3-1-2-11(8-13)4-6-18-10-12(9-17)14(20)19-7-5-16/h1-3,8,10,18H,4-7H2,(H,19,20)/b12-10-
InChIKeyWVZODTBFJMVVCB-BENRWUELSA-N
XLogP2.34
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.65
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-propylprop-2-enamide
CID 108820496
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 108835137
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855446
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817513
(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide
CID 108854631
(Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854690
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844639
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824970
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-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815289
(Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108859174
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833526

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide (CID 108854700) is (Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide is N#C/C(=C/NCCc1cccc(Br)c1)C(=O)NCCCl.
What is the InChIKey of (Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
The InChIKey is WVZODTBFJMVVCB-BENRWUELSA-N. The full InChI is InChI=1S/C14H15BrClN3O/c15-13-3-1-2-11(8-13)4-6-18-10-12(9-17)14(20)19-7-5-16/h1-3,8,10,18H,4-7H2,(H,19,20)/b12-10-.
What are the key properties of (Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide?
(Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide has a molecular weight of 356.65 g/mol, XLogP of 2.34, 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]-N-(2-chloroethyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108854700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).