4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide

C19H18N4O5 — CID 17176089

IUPAC4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NNC(=O)CCC(=O)Nc1ccccc1
InChIInChI=1S/C19H18N4O5/c24-17(20-15-6-2-1-3-7-15)11-12-19(26)22-21-18(25)10-9-14-5-4-8-16(13-14)23(27)28/h1-10,13H,11-12H2,(H,20,24)(H,21,25)(H,22,26)/b10-9+
InChIKeyUCRWUQWWWJHKOT-MDZDMXLPSA-N
MW382.38 g/mol
LogP2.17
Rot. Bonds7

About 4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide

4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide (PubChem CID 17176089) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is 4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
PubChem CID17176089
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NNC(=O)CCC(=O)Nc1ccccc1
InChIInChI=1S/C19H18N4O5/c24-17(20-15-6-2-1-3-7-15)11-12-19(26)22-21-18(25)10-9-14-5-4-8-16(13-14)23(27)28/h1-10,13H,11-12H2,(H,20,24)(H,21,25)(H,22,26)/b10-9+
InChIKeyUCRWUQWWWJHKOT-MDZDMXLPSA-N
XLogP2.17
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide
CID 17202592
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
3-morpholin-4-yl-N'-[3-(3-nitrophenyl)prop-2-enoyl]propanehydrazide
CID 3887440
(E)-N'-[2-(2-methoxyphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide
CID 7943372
3-(3-nitrophenyl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 5200736
[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 102535057
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17176013
3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
CID 3738377

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide?
The IUPAC name of 4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide (CID 17176089) is 4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide.
What is the SMILES notation for 4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide?
The canonical SMILES for 4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NNC(=O)CCC(=O)Nc1ccccc1.
What is the InChIKey of 4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide?
The InChIKey is UCRWUQWWWJHKOT-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H18N4O5/c24-17(20-15-6-2-1-3-7-15)11-12-19(26)22-21-18(25)10-9-14-5-4-8-16(13-14)23(27)28/h1-10,13H,11-12H2,(H,20,24)(H,21,25)(H,22,26)/b10-9+.
What are the key properties of 4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide?
4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide has a molecular weight of 382.38 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide is sourced from PubChem (CID 17176089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).