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

C19H18BrN3O — CID 108815713

IUPAC(Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
SMILESCC(C)c1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H18BrN3O/c1-13(2)17-5-3-4-6-18(17)22-12-14(11-21)19(24)23-16-9-7-15(20)8-10-16/h3-10,12-13,22H,1-2H3,(H,23,24)/b14-12-
InChIKeyNYLWGNJPSWKLBW-OWBHPGMISA-N
MW384.28 g/mol
LogP5.03
Rot. Bonds5

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

(Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide (PubChem CID 108815713) has the molecular formula C19H18BrN3O and a molecular weight of 384.28 g/mol. Its IUPAC name is (Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
PubChem CID108815713
Molecular FormulaC19H18BrN3O
Molecular Weight384.28 g/mol
Exact Mass383.06
IUPAC Name(Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
SMILESCC(C)c1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H18BrN3O/c1-13(2)17-5-3-4-6-18(17)22-12-14(11-21)19(24)23-16-9-7-15(20)8-10-16/h3-10,12-13,22H,1-2H3,(H,23,24)/b14-12-
InChIKeyNYLWGNJPSWKLBW-OWBHPGMISA-N
XLogP5.03
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.28
LogP ≤ 55.03
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)-2-cyano-N-(4-fluorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108851777
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108821666
(Z)-N-(4-bromophenyl)-3-(2-chloroanilino)-2-cyanoprop-2-enamide
CID 108815712
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108814967
methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108815785
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
(Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide
CID 108818839
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
(Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108834314
2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid
CID 108843944
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824649
2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid
CID 108824784

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide (CID 108815713) is (Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide is CC(C)c1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide?
The InChIKey is NYLWGNJPSWKLBW-OWBHPGMISA-N. The full InChI is InChI=1S/C19H18BrN3O/c1-13(2)17-5-3-4-6-18(17)22-12-14(11-21)19(24)23-16-9-7-15(20)8-10-16/h3-10,12-13,22H,1-2H3,(H,23,24)/b14-12-.
What are the key properties of (Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide?
(Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide has a molecular weight of 384.28 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide is sourced from PubChem (CID 108815713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).