2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide

C25H24BrN3O2 — CID 46496659

IUPAC2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2Br)c1
InChIInChI=1S/C25H24BrN3O2/c1-17-7-6-8-19(15-17)27-25(31)23(16-18-11-13-20(14-12-18)29(2)3)28-24(30)21-9-4-5-10-22(21)26/h4-16H,1-3H3,(H,27,31)(H,28,30)/b23-16+
InChIKeyDNOBXQKOKGAFCF-XQNSMLJCSA-N
MW478.39 g/mol
LogP5.23
Rot. Bonds6

About 2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide

2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 46496659) has the molecular formula C25H24BrN3O2 and a molecular weight of 478.39 g/mol. Its IUPAC name is 2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID46496659
Molecular FormulaC25H24BrN3O2
Molecular Weight478.39 g/mol
Exact Mass477.11
IUPAC Name2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2Br)c1
InChIInChI=1S/C25H24BrN3O2/c1-17-7-6-8-19(15-17)27-25(31)23(16-18-11-13-20(14-12-18)29(2)3)28-24(30)21-9-4-5-10-22(21)26/h4-16H,1-3H3,(H,27,31)(H,28,30)/b23-16+
InChIKeyDNOBXQKOKGAFCF-XQNSMLJCSA-N
XLogP5.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.39
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 46496652
N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
CID 5036692
2-bromo-N-(3-methylphenyl)benzamide
CID 532187
3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 1362213
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2888800
N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5441805
N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 3797920
4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 2247828
N-[(Z)-3-(4-chloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2193641
N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2255114
2-bromo-N-[3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 4128024
ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate
CID 19300473

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide (CID 46496659) is 2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2Br)c1.
What is the InChIKey of 2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is DNOBXQKOKGAFCF-XQNSMLJCSA-N. The full InChI is InChI=1S/C25H24BrN3O2/c1-17-7-6-8-19(15-17)27-25(31)23(16-18-11-13-20(14-12-18)29(2)3)28-24(30)21-9-4-5-10-22(21)26/h4-16H,1-3H3,(H,27,31)(H,28,30)/b23-16+.
What are the key properties of 2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide?
2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 478.39 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 46496659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).