(methoxycarbonylamino) N-benzyl-N-ethylcarbamate

C12H16N2O4 — CID 21389979

IUPAC(methoxycarbonylamino) N-benzyl-N-ethylcarbamate
SMILESCCN(Cc1ccccc1)C(=O)ONC(=O)OC
InChIInChI=1S/C12H16N2O4/c1-3-14(9-10-7-5-4-6-8-10)12(16)18-13-11(15)17-2/h4-8H,3,9H2,1-2H3,(H,13,15)
InChIKeyJYZSUODQMSPTAD-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.92
Rot. Bonds3

About (methoxycarbonylamino) N-benzyl-N-ethylcarbamate

(methoxycarbonylamino) N-benzyl-N-ethylcarbamate (PubChem CID 21389979) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (methoxycarbonylamino) N-benzyl-N-ethylcarbamate.

Molecular Properties

Compound Name(methoxycarbonylamino) N-benzyl-N-ethylcarbamate
PubChem CID21389979
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(methoxycarbonylamino) N-benzyl-N-ethylcarbamate
SMILESCCN(Cc1ccccc1)C(=O)ONC(=O)OC
InChIInChI=1S/C12H16N2O4/c1-3-14(9-10-7-5-4-6-8-10)12(16)18-13-11(15)17-2/h4-8H,3,9H2,1-2H3,(H,13,15)
InChIKeyJYZSUODQMSPTAD-UHFFFAOYSA-N
XLogP1.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-benzyl-N-ethylcarbamate
CID 70968693
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254
N,N'-dibenzyl-N,N'-diethyloxamide
CID 3417048
N-benzyl-N-ethylcarbamoyl chloride
CID 10679448
lithium phenylmethyl N-benzyl-N-ethylcarbamate
CID 134905455
1-benzyl-1,3-diethyl-3-sulfanylurea
CID 88794196
methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
N,N'-dibenzyl-N,N'-diethylpentanediamide
CID 68902262
1-benzyl-1,3-diethyl-3-methylurea
CID 116654057
N-benzyl-N-ethyl-N',N'-dipropylpropanediamide
CID 108947326
2-(2-aminoethylsulfanyl)-N-benzyl-N-ethylacetamide
CID 43249408

Frequently Asked Questions

What is the IUPAC name of (methoxycarbonylamino) N-benzyl-N-ethylcarbamate?
The IUPAC name of (methoxycarbonylamino) N-benzyl-N-ethylcarbamate (CID 21389979) is (methoxycarbonylamino) N-benzyl-N-ethylcarbamate.
What is the SMILES notation for (methoxycarbonylamino) N-benzyl-N-ethylcarbamate?
The canonical SMILES for (methoxycarbonylamino) N-benzyl-N-ethylcarbamate is CCN(Cc1ccccc1)C(=O)ONC(=O)OC.
What is the InChIKey of (methoxycarbonylamino) N-benzyl-N-ethylcarbamate?
The InChIKey is JYZSUODQMSPTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-14(9-10-7-5-4-6-8-10)12(16)18-13-11(15)17-2/h4-8H,3,9H2,1-2H3,(H,13,15).
What are the key properties of (methoxycarbonylamino) N-benzyl-N-ethylcarbamate?
(methoxycarbonylamino) N-benzyl-N-ethylcarbamate has a molecular weight of 252.27 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (methoxycarbonylamino) N-benzyl-N-ethylcarbamate is sourced from PubChem (CID 21389979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).