N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide

C21H16BrN3O2 — CID 20831595

IUPACN-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(Br)c1)/C(=C/c1ccncc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H16BrN3O2/c22-17-7-4-8-18(14-17)24-21(27)19(13-15-9-11-23-12-10-15)25-20(26)16-5-2-1-3-6-16/h1-14H,(H,24,27)(H,25,26)/b19-13-
InChIKeyCPWJZYKUNUZXQH-UYRXBGFRSA-N
MW422.28 g/mol
LogP4.25
Rot. Bonds5

About N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide (PubChem CID 20831595) has the molecular formula C21H16BrN3O2 and a molecular weight of 422.28 g/mol. Its IUPAC name is N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
PubChem CID20831595
Molecular FormulaC21H16BrN3O2
Molecular Weight422.28 g/mol
Exact Mass421.04
IUPAC NameN-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(Br)c1)/C(=C/c1ccncc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H16BrN3O2/c22-17-7-4-8-18(14-17)24-21(27)19(13-15-9-11-23-12-10-15)25-20(26)16-5-2-1-3-6-16/h1-14H,(H,24,27)(H,25,26)/b19-13-
InChIKeyCPWJZYKUNUZXQH-UYRXBGFRSA-N
XLogP4.25
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-anilino-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831494
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
3-bromo-N-[(E)-3-(3-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 6109314
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 2269702
N-[(Z)-3-(4-chloroanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831594
N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 99902539
N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
CID 3119812
N-[(Z)-3-(3-bromoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2056331
N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide
CID 2251866
1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665285
N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2255114
N-[(Z)-3-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787818

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide (CID 20831595) is N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide is O=C(Nc1cccc(Br)c1)/C(=C/c1ccncc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide?
The InChIKey is CPWJZYKUNUZXQH-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H16BrN3O2/c22-17-7-4-8-18(14-17)24-21(27)19(13-15-9-11-23-12-10-15)25-20(26)16-5-2-1-3-6-16/h1-14H,(H,24,27)(H,25,26)/b19-13-.
What are the key properties of N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide has a molecular weight of 422.28 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 20831595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).