4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylbutanamide

C16H22N2O3 — CID 118362813

IUPAC4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CCCc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C16H22N2O3/c1-12(2)17-15(19)5-3-4-13-6-8-14(9-7-13)10-11-16(20)18-21/h6-12,21H,3-5H2,1-2H3,(H,17,19)(H,18,20)/b11-10+
InChIKeyDRTNGEHPFDZZLD-ZHACJKMWSA-N
MW290.36 g/mol
LogP2.05
Rot. Bonds7

About 4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylbutanamide

4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylbutanamide (PubChem CID 118362813) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylbutanamide
PubChem CID118362813
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CCCc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C16H22N2O3/c1-12(2)17-15(19)5-3-4-13-6-8-14(9-7-13)10-11-16(20)18-21/h6-12,21H,3-5H2,1-2H3,(H,17,19)(H,18,20)/b11-10+
InChIKeyDRTNGEHPFDZZLD-ZHACJKMWSA-N
XLogP2.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylphenyl)-N-propan-2-ylprop-2-enamide
CID 76873451
(E)-3-(4-propylphenyl)-N'-[(E)-3-(4-propylphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406109
(E)-3-(4-ethylphenyl)-N-hydroxyprop-2-enamide;propan-2-one
CID 143411738
(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9299970
4-phenyl-N-propan-2-ylbutanamide;N-propan-2-yltetradecanamide
CID 160985746
(2R)-2-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethylamino]-4-methylpentanoic acid
CID 87239871
(Z)-3-(4-methylphenyl)-N-propan-2-ylprop-2-enamide
CID 92898615
cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 159925279
(E)-3-[4-[[ethyl(3-phenylpropyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579472
(E)-3-(4-bromophenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 1001333
(E)-3-(4-ethylphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9476516
5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 82845058

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylbutanamide?
The IUPAC name of 4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylbutanamide (CID 118362813) is 4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylbutanamide.
What is the SMILES notation for 4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylbutanamide?
The canonical SMILES for 4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylbutanamide is CC(C)NC(=O)CCCc1ccc(/C=C/C(=O)NO)cc1.
What is the InChIKey of 4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylbutanamide?
The InChIKey is DRTNGEHPFDZZLD-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(2)17-15(19)5-3-4-13-6-8-14(9-7-13)10-11-16(20)18-21/h6-12,21H,3-5H2,1-2H3,(H,17,19)(H,18,20)/b11-10+.
What are the key properties of 4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylbutanamide?
4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylbutanamide has a molecular weight of 290.36 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylbutanamide is sourced from PubChem (CID 118362813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).