N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide

C19H17BrN2O — CID 2790438

IUPACN-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(C=C(C#N)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C19H17BrN2O/c1-13(2)15-8-6-14(7-9-15)10-16(12-21)19(23)22-18-5-3-4-17(20)11-18/h3-11,13H,1-2H3,(H,22,23)
InChIKeyHTCYOILXOPNEIP-UHFFFAOYSA-N
MW369.26 g/mol
LogP5.12
Rot. Bonds4

About N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide

N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 2790438) has the molecular formula C19H17BrN2O and a molecular weight of 369.26 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID2790438
Molecular FormulaC19H17BrN2O
Molecular Weight369.26 g/mol
Exact Mass368.05
IUPAC NameN-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(C=C(C#N)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C19H17BrN2O/c1-13(2)15-8-6-14(7-9-15)10-16(12-21)19(23)22-18-5-3-4-17(20)11-18/h3-11,13H,1-2H3,(H,22,23)
InChIKeyHTCYOILXOPNEIP-UHFFFAOYSA-N
XLogP5.12
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.26
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1366410
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 124551858
(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19227280
N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
CID 5244228
N-(3-bromophenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 2883454
(E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129765
N-(2-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3965385
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2405063
(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
CID 27114866
2-cyano-N-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4983165
(Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 19109254

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 2790438) is N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(C=C(C#N)C(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is HTCYOILXOPNEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O/c1-13(2)15-8-6-14(7-9-15)10-16(12-21)19(23)22-18-5-3-4-17(20)11-18/h3-11,13H,1-2H3,(H,22,23).
What are the key properties of N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 369.26 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 2790438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).