(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide

C21H22BrN3O — CID 108848732

IUPAC(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
SMILESCCc1ccc(C(C)NC(=O)/C(C#N)=C\NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H22BrN3O/c1-3-16-4-8-18(9-5-16)15(2)25-21(26)19(12-23)14-24-13-17-6-10-20(22)11-7-17/h4-11,14-15,24H,3,13H2,1-2H3,(H,25,26)/b19-14-
InChIKeyQBEVZUMOMCYVEM-RGEXLXHISA-N
MW412.33 g/mol
LogP4.39
Rot. Bonds7

About (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide

(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide (PubChem CID 108848732) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
PubChem CID108848732
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
SMILESCCc1ccc(C(C)NC(=O)/C(C#N)=C\NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H22BrN3O/c1-3-16-4-8-18(9-5-16)15(2)25-21(26)19(12-23)14-24-13-17-6-10-20(22)11-7-17/h4-11,14-15,24H,3,13H2,1-2H3,(H,25,26)/b19-14-
InChIKeyQBEVZUMOMCYVEM-RGEXLXHISA-N
XLogP4.39
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848500
(Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108840581
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847626
ethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108848762
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-(3-methylanilino)prop-2-enamide
CID 108848511
4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid
CID 108848416
2-amino-N-[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 108848626
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108848469
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848421
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108848534
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848644
(Z)-3-(2-tert-butylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848637

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide (CID 108848732) is (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide is CCc1ccc(C(C)NC(=O)/C(C#N)=C\NCc2ccc(Br)cc2)cc1.
What is the InChIKey of (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
The InChIKey is QBEVZUMOMCYVEM-RGEXLXHISA-N. The full InChI is InChI=1S/C21H22BrN3O/c1-3-16-4-8-18(9-5-16)15(2)25-21(26)19(12-23)14-24-13-17-6-10-20(22)11-7-17/h4-11,14-15,24H,3,13H2,1-2H3,(H,25,26)/b19-14-.
What are the key properties of (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide has a molecular weight of 412.33 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108848732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).