2-bromo-N-[3-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide

C20H19BrN2O2 — CID 90682190

IUPAC2-bromo-N-[3-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1cccc(/C=C/C(=O)NCc2ccc(C)cc2)c1
InChIInChI=1S/C20H19BrN2O2/c1-14-6-8-17(9-7-14)13-22-19(24)11-10-16-4-3-5-18(12-16)23-20(25)15(2)21/h3-12H,2,13H2,1H3,(H,22,24)(H,23,25)/b11-10+
InChIKeyJTXSXYLVFZZHOR-ZHACJKMWSA-N
MW399.29 g/mol
LogP4.17
Rot. Bonds6

About 2-bromo-N-[3-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide

2-bromo-N-[3-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide (PubChem CID 90682190) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is 2-bromo-N-[3-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-bromo-N-[3-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
PubChem CID90682190
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Name2-bromo-N-[3-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1cccc(/C=C/C(=O)NCc2ccc(C)cc2)c1
InChIInChI=1S/C20H19BrN2O2/c1-14-6-8-17(9-7-14)13-22-19(24)11-10-16-4-3-5-18(12-16)23-20(25)15(2)21/h3-12H,2,13H2,1H3,(H,22,24)(H,23,25)/b11-10+
InChIKeyJTXSXYLVFZZHOR-ZHACJKMWSA-N
XLogP4.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(3-methylphenyl)prop-2-enamide
CID 150882432
(E)-3-(3-amino-4-methylphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 39380497
(E)-3-(4-methylphenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108934709
(E)-3-(4-aminophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 84557574
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947
N-[3-[[3-(3-methylphenyl)prop-2-enoylamino]methyl]phenyl]cyclopentanecarboxamide
CID 76866422
N-[3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535568
(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9341605
3-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 896013
(E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 2458192
(E)-3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7772448
(E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide
CID 115342686

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of 2-bromo-N-[3-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide (CID 90682190) is 2-bromo-N-[3-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-bromo-N-[3-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for 2-bromo-N-[3-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide is C=C(Br)C(=O)Nc1cccc(/C=C/C(=O)NCc2ccc(C)cc2)c1.
What is the InChIKey of 2-bromo-N-[3-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is JTXSXYLVFZZHOR-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H19BrN2O2/c1-14-6-8-17(9-7-14)13-22-19(24)11-10-16-4-3-5-18(12-16)23-20(25)15(2)21/h3-12H,2,13H2,1H3,(H,22,24)(H,23,25)/b11-10+.
What are the key properties of 2-bromo-N-[3-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
2-bromo-N-[3-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 399.29 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 90682190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).