methyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate

C12H16N2O3 — CID 135478845

IUPACmethyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate
SMILESCC/C(=N\OCc1ccccc1)NC(=O)OC
InChIInChI=1S/C12H16N2O3/c1-3-11(13-12(15)16-2)14-17-9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,13,14,15)
InChIKeyXUQQHUQNPBNHMZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.28
Rot. Bonds4

About methyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate

methyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate (PubChem CID 135478845) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate
PubChem CID135478845
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate
SMILESCC/C(=N\OCc1ccccc1)NC(=O)OC
InChIInChI=1S/C12H16N2O3/c1-3-11(13-12(15)16-2)14-17-9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,13,14,15)
InChIKeyXUQQHUQNPBNHMZ-UHFFFAOYSA-N
XLogP2.28
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-methyl-N-phenylmethoxypentan-3-imine
CID 155206279
methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate
CID 10868261
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
(2E)-2-phenylmethoxyiminopropanamide
CID 6108919
methyl N-(N-methoxy-C-phenylcarbonimidoyl)carbamate
CID 135526711
(E)-3-methyl-N-phenylmethoxybutan-2-imine
CID 89386199
methyl N-[(Z)-N-methoxy-C-phenylcarbonimidoyl]carbamate
CID 135740500
4-phenylmethoxyiminohexanenitrile
CID 140887374
(E)-1-cyclopropyl-N-phenylmethoxyethanimine
CID 163358834
1-diethoxyphosphinothioyl-3-(C-methyl-N-phenylmethoxycarbonimidoyl)urea
CID 135448703
methoxymethylbenzene;methyl acetate
CID 54330728
benzyl N-(methylamino)carbamate;hydrochloride
CID 24801390

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate?
The IUPAC name of methyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate (CID 135478845) is methyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate.
What is the SMILES notation for methyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate?
The canonical SMILES for methyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate is CC/C(=N\OCc1ccccc1)NC(=O)OC.
What is the InChIKey of methyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate?
The InChIKey is XUQQHUQNPBNHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-11(13-12(15)16-2)14-17-9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,13,14,15).
What are the key properties of methyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate?
methyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate has a molecular weight of 236.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate is sourced from PubChem (CID 135478845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).