2-(prop-2-enoylamino)ethyl N-benzylcarbamate

C13H16N2O3 — CID 166676407

IUPAC2-(prop-2-enoylamino)ethyl N-benzylcarbamate
SMILESC=CC(=O)NCCOC(=O)NCc1ccccc1
InChIInChI=1S/C13H16N2O3/c1-2-12(16)14-8-9-18-13(17)15-10-11-6-4-3-5-7-11/h2-7H,1,8-10H2,(H,14,16)(H,15,17)
InChIKeyMQAJAFXADYXUND-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.22
Rot. Bonds6

About 2-(prop-2-enoylamino)ethyl N-benzylcarbamate

2-(prop-2-enoylamino)ethyl N-benzylcarbamate (PubChem CID 166676407) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(prop-2-enoylamino)ethyl N-benzylcarbamate.

Molecular Properties

Compound Name2-(prop-2-enoylamino)ethyl N-benzylcarbamate
PubChem CID166676407
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(prop-2-enoylamino)ethyl N-benzylcarbamate
SMILESC=CC(=O)NCCOC(=O)NCc1ccccc1
InChIInChI=1S/C13H16N2O3/c1-2-12(16)14-8-9-18-13(17)15-10-11-6-4-3-5-7-11/h2-7H,1,8-10H2,(H,14,16)(H,15,17)
InChIKeyMQAJAFXADYXUND-UHFFFAOYSA-N
XLogP1.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(prop-2-enoylamino)ethyl 3-phenylprop-2-enoate
CID 172634996
benzene;ethyl N-benzylcarbamate
CID 67715166
N-benzylprop-2-enamide;N-butylbutan-1-amine
CID 66969925
N-benzylprop-2-enamide;2,3-dimethylbut-2-enamide
CID 174986700
3-hydroxybutyl N-benzylcarbamate
CID 142744474
methanol;N-(2-phenylethyl)prop-2-enamide;prop-2-enamide
CID 175300118
N-[(4-anilinophenyl)methyl]prop-2-enamide
CID 57298841
6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate
CID 54000261
3-pyridin-3-ylpropyl N-benzylcarbamate
CID 10333345
2-(prop-2-enoylamino)ethyl N-tert-butylcarbamate
CID 143586644
but-3-en-2-yl N-benzylcarbamate
CID 130012657
1-[2-(2-aminoethoxy)ethyl]-3-benzylurea
CID 107654533

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enoylamino)ethyl N-benzylcarbamate?
The IUPAC name of 2-(prop-2-enoylamino)ethyl N-benzylcarbamate (CID 166676407) is 2-(prop-2-enoylamino)ethyl N-benzylcarbamate.
What is the SMILES notation for 2-(prop-2-enoylamino)ethyl N-benzylcarbamate?
The canonical SMILES for 2-(prop-2-enoylamino)ethyl N-benzylcarbamate is C=CC(=O)NCCOC(=O)NCc1ccccc1.
What is the InChIKey of 2-(prop-2-enoylamino)ethyl N-benzylcarbamate?
The InChIKey is MQAJAFXADYXUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-12(16)14-8-9-18-13(17)15-10-11-6-4-3-5-7-11/h2-7H,1,8-10H2,(H,14,16)(H,15,17).
What are the key properties of 2-(prop-2-enoylamino)ethyl N-benzylcarbamate?
2-(prop-2-enoylamino)ethyl N-benzylcarbamate has a molecular weight of 248.28 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoylamino)ethyl N-benzylcarbamate is sourced from PubChem (CID 166676407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).