[(E)-4-[benzyl(prop-2-enyl)amino]but-2-enyl] acetate

C16H21NO2 — CID 11737043

IUPAC[(E)-4-[benzyl(prop-2-enyl)amino]but-2-enyl] acetate
SMILESC=CCN(C/C=C/COC(C)=O)Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-3-11-17(12-7-8-13-19-15(2)18)14-16-9-5-4-6-10-16/h3-10H,1,11-14H2,2H3/b8-7+
InChIKeyXQVHCHDTOUKBBQ-BQYQJAHWSA-N
MW259.35 g/mol
LogP2.79
Rot. Bonds8

About [(E)-4-[benzyl(prop-2-enyl)amino]but-2-enyl] acetate

[(E)-4-[benzyl(prop-2-enyl)amino]but-2-enyl] acetate (PubChem CID 11737043) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is [(E)-4-[benzyl(prop-2-enyl)amino]but-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-[benzyl(prop-2-enyl)amino]but-2-enyl] acetate
PubChem CID11737043
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name[(E)-4-[benzyl(prop-2-enyl)amino]but-2-enyl] acetate
SMILESC=CCN(C/C=C/COC(C)=O)Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-3-11-17(12-7-8-13-19-15(2)18)14-16-9-5-4-6-10-16/h3-10H,1,11-14H2,2H3/b8-7+
InChIKeyXQVHCHDTOUKBBQ-BQYQJAHWSA-N
XLogP2.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(Phenylmethyl)-beta-alanine ethyl ester
CID 90196
Benzenemethanaminium, N,N-dimethyl-N-[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl]-, chloride (1:1)
CID 94530
Dimethylaminoethyl acrylate benzyl chloride
CID 162073
3-[Benzyl-(2-Methoxycarbonyl-Ethyl)-Amino]-Propionic Acid Methyl Ester
CID 69926
Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
Ethyl 2-(1-benzylpiperidin-4-ylidene)-2-cyanoacetate
CID 424752
1-benzyl-5-methoxy-3,4-dimethyl-1,5-dihydro-2H-pyrrol-2-one
CID 11481653
Cinnamic acid, 3-(diethylamino)propyl ester
CID 5368051
Diethyl benzyliminodiacetate
CID 5235503
N-(3-Methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-beta-alanine ethyl ester
CID 98098
1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester; oxalic acid
CID 10610375
1-Benzyl-1,2,3,6-tetrahydro-pyridine-4-carboxylic acid ethyl ester
CID 2893620

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[benzyl(prop-2-enyl)amino]but-2-enyl] acetate?
The IUPAC name of [(E)-4-[benzyl(prop-2-enyl)amino]but-2-enyl] acetate (CID 11737043) is [(E)-4-[benzyl(prop-2-enyl)amino]but-2-enyl] acetate.
What is the SMILES notation for [(E)-4-[benzyl(prop-2-enyl)amino]but-2-enyl] acetate?
The canonical SMILES for [(E)-4-[benzyl(prop-2-enyl)amino]but-2-enyl] acetate is C=CCN(C/C=C/COC(C)=O)Cc1ccccc1.
What is the InChIKey of [(E)-4-[benzyl(prop-2-enyl)amino]but-2-enyl] acetate?
The InChIKey is XQVHCHDTOUKBBQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-11-17(12-7-8-13-19-15(2)18)14-16-9-5-4-6-10-16/h3-10H,1,11-14H2,2H3/b8-7+.
What are the key properties of [(E)-4-[benzyl(prop-2-enyl)amino]but-2-enyl] acetate?
[(E)-4-[benzyl(prop-2-enyl)amino]but-2-enyl] acetate has a molecular weight of 259.35 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[benzyl(prop-2-enyl)amino]but-2-enyl] acetate is sourced from PubChem (CID 11737043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).