benzyl 2-[but-3-enyl(ethyl)amino]acetate

C15H21NO2 — CID 178116001

IUPACbenzyl 2-[but-3-enyl(ethyl)amino]acetate
SMILESC=CCCN(CC)CC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO2/c1-3-5-11-16(4-2)12-15(17)18-13-14-9-7-6-8-10-14/h3,6-10H,1,4-5,11-13H2,2H3
InChIKeyPYFAAQZTVJFIJK-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.63
Rot. Bonds8

About benzyl 2-[but-3-enyl(ethyl)amino]acetate

benzyl 2-[but-3-enyl(ethyl)amino]acetate (PubChem CID 178116001) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is benzyl 2-[but-3-enyl(ethyl)amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[but-3-enyl(ethyl)amino]acetate
PubChem CID178116001
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namebenzyl 2-[but-3-enyl(ethyl)amino]acetate
SMILESC=CCCN(CC)CC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO2/c1-3-5-11-16(4-2)12-15(17)18-13-14-9-7-6-8-10-14/h3,6-10H,1,4-5,11-13H2,2H3
InChIKeyPYFAAQZTVJFIJK-UHFFFAOYSA-N
XLogP2.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.63
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

2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
benzyl 3,3-dimethylhept-6-enoate
CID 158520959
ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate
CID 101065288
benzyl but-3-enoate
CID 11019385
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 101472083
N,N-dibenzyl-2-[benzyl(but-3-enyl)amino]acetamide
CID 10949354
benzyl 5-[ethyl(propyl)amino]pentanoate
CID 168985583
benzyl (4R)-4-amino-5-oxo-5-[pent-4-enyl(pentyl)amino]pentanoate
CID 10624860
benzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate
CID 59502420
benzyl propanoate;hydrochloride
CID 140986165
benzyl 2-methylhex-5-enoate
CID 14713099

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[but-3-enyl(ethyl)amino]acetate?
The IUPAC name of benzyl 2-[but-3-enyl(ethyl)amino]acetate (CID 178116001) is benzyl 2-[but-3-enyl(ethyl)amino]acetate.
What is the SMILES notation for benzyl 2-[but-3-enyl(ethyl)amino]acetate?
The canonical SMILES for benzyl 2-[but-3-enyl(ethyl)amino]acetate is C=CCCN(CC)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[but-3-enyl(ethyl)amino]acetate?
The InChIKey is PYFAAQZTVJFIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-5-11-16(4-2)12-15(17)18-13-14-9-7-6-8-10-14/h3,6-10H,1,4-5,11-13H2,2H3.
What are the key properties of benzyl 2-[but-3-enyl(ethyl)amino]acetate?
benzyl 2-[but-3-enyl(ethyl)amino]acetate has a molecular weight of 247.34 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[but-3-enyl(ethyl)amino]acetate is sourced from PubChem (CID 178116001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).