benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate

C21H32N2O3 — CID 130468290

IUPACbenzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate
SMILESC=NC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O3/c1-22-20(24)16-12-7-5-3-2-4-6-8-13-17-23-21(25)26-18-19-14-10-9-11-15-19/h9-11,14-15H,1-8,12-13,16-18H2,(H,23,25)
InChIKeyGCFMXZPEGQKYPJ-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.04
Rot. Bonds14

About benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate

benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate (PubChem CID 130468290) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate
PubChem CID130468290
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Namebenzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate
SMILESC=NC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O3/c1-22-20(24)16-12-7-5-3-2-4-6-8-13-17-23-21(25)26-18-19-14-10-9-11-15-19/h9-11,14-15H,1-8,12-13,16-18H2,(H,23,25)
InChIKeyGCFMXZPEGQKYPJ-UHFFFAOYSA-N
XLogP5.04
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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benzyl N-(8-oxopentadecyl)carbamate
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4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
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benzyl N-(5-aminooxypentyl)carbamate;hydrochloride
CID 165436022
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate?
The IUPAC name of benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate (CID 130468290) is benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate.
What is the SMILES notation for benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate?
The canonical SMILES for benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate is C=NC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate?
The InChIKey is GCFMXZPEGQKYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-22-20(24)16-12-7-5-3-2-4-6-8-13-17-23-21(25)26-18-19-14-10-9-11-15-19/h9-11,14-15H,1-8,12-13,16-18H2,(H,23,25).
What are the key properties of benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate?
benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate has a molecular weight of 360.50 g/mol, XLogP of 5.04, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate is sourced from PubChem (CID 130468290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).