3-phenylpropyl 2-[acetyl(prop-2-enyl)amino]acetate

C16H21NO3 — CID 84571932

IUPAC3-phenylpropyl 2-[acetyl(prop-2-enyl)amino]acetate
SMILESC=CCN(CC(=O)OCCCc1ccccc1)C(C)=O
InChIInChI=1S/C16H21NO3/c1-3-11-17(14(2)18)13-16(19)20-12-7-10-15-8-5-4-6-9-15/h3-6,8-9H,1,7,10-13H2,2H3
InChIKeyHKGQMXXQCYHFQH-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.20
Rot. Bonds8

About 3-phenylpropyl 2-[acetyl(prop-2-enyl)amino]acetate

3-phenylpropyl 2-[acetyl(prop-2-enyl)amino]acetate (PubChem CID 84571932) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-phenylpropyl 2-[acetyl(prop-2-enyl)amino]acetate.

Molecular Properties

Compound Name3-phenylpropyl 2-[acetyl(prop-2-enyl)amino]acetate
PubChem CID84571932
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-phenylpropyl 2-[acetyl(prop-2-enyl)amino]acetate
SMILESC=CCN(CC(=O)OCCCc1ccccc1)C(C)=O
InChIInChI=1S/C16H21NO3/c1-3-11-17(14(2)18)13-16(19)20-12-7-10-15-8-5-4-6-9-15/h3-6,8-9H,1,7,10-13H2,2H3
InChIKeyHKGQMXXQCYHFQH-UHFFFAOYSA-N
XLogP2.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
bis(3-phenylpropyl) hexanedioate
CID 59854363
2-prop-2-enoyloxyethyl 4-phenylbutanoate
CID 66685598
bis(3-phenylpropyl) decanedioate
CID 91710064
CID 175978198
CID 175978198
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361
3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate
CID 175484181
2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid
CID 141152749
ethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate
CID 78978422
N-[2-(2-phenylethylsulfonylamino)ethyl]-N-prop-2-enylacetamide
CID 113052352
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate
CID 78978456

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-[acetyl(prop-2-enyl)amino]acetate?
The IUPAC name of 3-phenylpropyl 2-[acetyl(prop-2-enyl)amino]acetate (CID 84571932) is 3-phenylpropyl 2-[acetyl(prop-2-enyl)amino]acetate.
What is the SMILES notation for 3-phenylpropyl 2-[acetyl(prop-2-enyl)amino]acetate?
The canonical SMILES for 3-phenylpropyl 2-[acetyl(prop-2-enyl)amino]acetate is C=CCN(CC(=O)OCCCc1ccccc1)C(C)=O.
What is the InChIKey of 3-phenylpropyl 2-[acetyl(prop-2-enyl)amino]acetate?
The InChIKey is HKGQMXXQCYHFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-11-17(14(2)18)13-16(19)20-12-7-10-15-8-5-4-6-9-15/h3-6,8-9H,1,7,10-13H2,2H3.
What are the key properties of 3-phenylpropyl 2-[acetyl(prop-2-enyl)amino]acetate?
3-phenylpropyl 2-[acetyl(prop-2-enyl)amino]acetate has a molecular weight of 275.35 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-[acetyl(prop-2-enyl)amino]acetate is sourced from PubChem (CID 84571932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).