4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide

C14H18N2O3 — CID 115410320

IUPAC4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide
SMILESCC(C)CONC(=O)/C=C/c1ccc(C(N)=O)cc1
InChIInChI=1S/C14H18N2O3/c1-10(2)9-19-16-13(17)8-5-11-3-6-12(7-4-11)14(15)18/h3-8,10H,9H2,1-2H3,(H2,15,18)(H,16,17)/b8-5+
InChIKeyJOTQWBXKUSQYGF-VMPITWQZSA-N
MW262.31 g/mol
LogP1.50
Rot. Bonds6

About 4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide

4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide (PubChem CID 115410320) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide
PubChem CID115410320
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide
SMILESCC(C)CONC(=O)/C=C/c1ccc(C(N)=O)cc1
InChIInChI=1S/C14H18N2O3/c1-10(2)9-19-16-13(17)8-5-11-3-6-12(7-4-11)14(15)18/h3-8,10H,9H2,1-2H3,(H2,15,18)(H,16,17)/b8-5+
InChIKeyJOTQWBXKUSQYGF-VMPITWQZSA-N
XLogP1.50
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(4-hydroxy-2-methylpentyl)amino]-3-oxoprop-1-enyl]benzamide
CID 111595447
3-[4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 131842632
(E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide
CID 115410076
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid
CID 76873640
(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107563899
4-(3-anilino-3-oxoprop-1-enyl)benzamide
CID 77047630
4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide
CID 115672232
4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107831861
4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide
CID 58248643
4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 8885150
4-[[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885040

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide (CID 115410320) is 4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide is CC(C)CONC(=O)/C=C/c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide?
The InChIKey is JOTQWBXKUSQYGF-VMPITWQZSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(2)9-19-16-13(17)8-5-11-3-6-12(7-4-11)14(15)18/h3-8,10H,9H2,1-2H3,(H2,15,18)(H,16,17)/b8-5+.
What are the key properties of 4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide?
4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide has a molecular weight of 262.31 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 115410320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).