N-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide

C19H17N3O4 — CID 20833660

IUPACN-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
SMILESCNC(=O)/C(=C\C=C/c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O4/c1-20-19(24)17(9-5-8-14-6-3-2-4-7-14)21-18(23)15-10-12-16(13-11-15)22(25)26/h2-13H,1H3,(H,20,24)(H,21,23)/b8-5-,17-9+
InChIKeyABADOHGDUGWOCM-ZOTODKCHSA-N
MW351.36 g/mol
LogP2.67
Rot. Bonds6

About N-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide

N-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide (PubChem CID 20833660) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
PubChem CID20833660
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
SMILESCNC(=O)/C(=C\C=C/c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O4/c1-20-19(24)17(9-5-8-14-6-3-2-4-7-14)21-18(23)15-10-12-16(13-11-15)22(25)26/h2-13H,1H3,(H,20,24)(H,21,23)/b8-5-,17-9+
InChIKeyABADOHGDUGWOCM-ZOTODKCHSA-N
XLogP2.67
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
CID 6533578
4-butoxy-N-[(2E,4E)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2255059
2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate
CID 7244704
(2Z,4E)-N-methyl-5-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]penta-2,4-dienamide
CID 155299076
N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 1358748
4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide
CID 92529886
N-[(2E,4Z)-1-(dimethylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 20831443
N-[1-(2-benzylidenehydrazinyl)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2858617
4-methoxy-N-[(Z)-3-(methylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2891522
dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium
CID 7240948
N-[3-[3-(dimethylamino)propylamino]-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 3126647
3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate
CID 2270659

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide (CID 20833660) is N-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide is CNC(=O)/C(=C\C=C/c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide?
The InChIKey is ABADOHGDUGWOCM-ZOTODKCHSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-20-19(24)17(9-5-8-14-6-3-2-4-7-14)21-18(23)15-10-12-16(13-11-15)22(25)26/h2-13H,1H3,(H,20,24)(H,21,23)/b8-5-,17-9+.
What are the key properties of N-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide?
N-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide has a molecular weight of 351.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 20833660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).