(Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide

C22H24BrN3O — CID 108830179

IUPAC(Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\NCCc1cccc(Br)c1
InChIInChI=1S/C22H24BrN3O/c1-17(2)26(16-19-7-4-3-5-8-19)22(27)20(14-24)15-25-12-11-18-9-6-10-21(23)13-18/h3-10,13,15,17,25H,11-12,16H2,1-2H3/b20-15-
InChIKeyGMIOCTZCYVUPOV-HKWRFOASSA-N
MW426.36 g/mol
LogP4.43
Rot. Bonds8

About (Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide

(Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 108830179) has the molecular formula C22H24BrN3O and a molecular weight of 426.36 g/mol. Its IUPAC name is (Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID108830179
Molecular FormulaC22H24BrN3O
Molecular Weight426.36 g/mol
Exact Mass425.11
IUPAC Name(Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\NCCc1cccc(Br)c1
InChIInChI=1S/C22H24BrN3O/c1-17(2)26(16-19-7-4-3-5-8-19)22(27)20(14-24)15-25-12-11-18-9-6-10-21(23)13-18/h3-10,13,15,17,25H,11-12,16H2,1-2H3/b20-15-
InChIKeyGMIOCTZCYVUPOV-HKWRFOASSA-N
XLogP4.43
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
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)-N-benzyl-2-cyano-3-(3-hydroxypropylamino)-N-propan-2-ylprop-2-enamide
CID 108830012
4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108829914
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844639
(Z)-N-benzyl-2-cyano-3-[2-(diethylamino)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829996
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824970
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108830120
(Z)-N-benzyl-2-cyano-3-(2,2-dimethoxyethylamino)-N-propan-2-ylprop-2-enamide
CID 108830072
(Z)-N-benzyl-3-(4-bromo-3-methylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830137
(Z)-N-benzyl-3-[(4-chlorophenyl)methylamino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829897
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propylprop-2-enamide
CID 108820496
(Z)-N-benzyl-2-cyano-3-(2-ethylanilino)-N-propan-2-ylprop-2-enamide
CID 108830077
(Z)-N-benzyl-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
CID 108830112

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide (CID 108830179) is (Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide is CC(C)N(Cc1ccccc1)C(=O)/C(C#N)=C\NCCc1cccc(Br)c1.
What is the InChIKey of (Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is GMIOCTZCYVUPOV-HKWRFOASSA-N. The full InChI is InChI=1S/C22H24BrN3O/c1-17(2)26(16-19-7-4-3-5-8-19)22(27)20(14-24)15-25-12-11-18-9-6-10-21(23)13-18/h3-10,13,15,17,25H,11-12,16H2,1-2H3/b20-15-.
What are the key properties of (Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide?
(Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 426.36 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 108830179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).