[2-(methylamino)-2-oxoethyl] N-hexadec-9-enylcarbamate

C20H38N2O3 — CID 90912577

IUPAC[2-(methylamino)-2-oxoethyl] N-hexadec-9-enylcarbamate
SMILESCCCCCCC=CCCCCCCCCNC(=O)OCC(=O)NC
InChIInChI=1S/C20H38N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20(24)25-18-19(23)21-2/h8-9H,3-7,10-18H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyNUELLTHDGZSBHW-UHFFFAOYSA-N
MW354.54 g/mol
LogP4.72
Rot. Bonds16

About [2-(methylamino)-2-oxoethyl] N-hexadec-9-enylcarbamate

[2-(methylamino)-2-oxoethyl] N-hexadec-9-enylcarbamate (PubChem CID 90912577) has the molecular formula C20H38N2O3 and a molecular weight of 354.54 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] N-hexadec-9-enylcarbamate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] N-hexadec-9-enylcarbamate
PubChem CID90912577
Molecular FormulaC20H38N2O3
Molecular Weight354.54 g/mol
Exact Mass354.29
IUPAC Name[2-(methylamino)-2-oxoethyl] N-hexadec-9-enylcarbamate
SMILESCCCCCCC=CCCCCCCCCNC(=O)OCC(=O)NC
InChIInChI=1S/C20H38N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20(24)25-18-19(23)21-2/h8-9H,3-7,10-18H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyNUELLTHDGZSBHW-UHFFFAOYSA-N
XLogP4.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
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

Acetic acid ((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl)carbamoylmethyl ester
CID 10715387
2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate
CID 6366360
2-(N-(2-((Z)-Octadec-9-enylamino)ethyl)acetamido)ethyl acetate
CID 20836296
N-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-2-methoxyacetamide
CID 9885294
2-methoxy-N-[(5Z,8Z,11Z,14Z)-16-[methyl(pentyl)amino]hexadeca-5,8,11,14-tetraenyl]acetamide
CID 11539464
[2-(methylamino)-2-oxoethyl] N-[(E)-hex-2-enyl]carbamate
CID 11960458
(2-amino-2-oxoethyl) N-oct-7-enylcarbamate
CID 11960464
[2-(methylamino)-2-oxoethyl] N-oct-7-enylcarbamate
CID 11960465
(2-amino-2-oxoethyl) N-[(Z)-tetradec-11-enyl]carbamate
CID 11960566
2-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamoyloxy]ethyl-trimethylazanium
CID 53244552
[2-(Icosa-5,8,11,14-tetraenylamino)-2-oxoethyl] acetate
CID 53783512
N-icosa-5,8,11,14-tetraenyl-2-methoxyacetamide
CID 54380110

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] N-hexadec-9-enylcarbamate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] N-hexadec-9-enylcarbamate (CID 90912577) is [2-(methylamino)-2-oxoethyl] N-hexadec-9-enylcarbamate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] N-hexadec-9-enylcarbamate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] N-hexadec-9-enylcarbamate is CCCCCCC=CCCCCCCCCNC(=O)OCC(=O)NC.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] N-hexadec-9-enylcarbamate?
The InChIKey is NUELLTHDGZSBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20(24)25-18-19(23)21-2/h8-9H,3-7,10-18H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of [2-(methylamino)-2-oxoethyl] N-hexadec-9-enylcarbamate?
[2-(methylamino)-2-oxoethyl] N-hexadec-9-enylcarbamate has a molecular weight of 354.54 g/mol, XLogP of 4.72, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] N-hexadec-9-enylcarbamate is sourced from PubChem (CID 90912577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).