methyl N-[N-(4-aminophenyl)-C-ethoxycarbonimidoyl]carbamate

C11H15N3O3 — CID 136921362

IUPACmethyl N-[N-(4-aminophenyl)-C-ethoxycarbonimidoyl]carbamate
SMILESCCO/C(=N\c1ccc(N)cc1)NC(=O)OC
InChIInChI=1S/C11H15N3O3/c1-3-17-10(14-11(15)16-2)13-9-6-4-8(12)5-7-9/h4-7H,3,12H2,1-2H3,(H,13,14,15)
InChIKeySYPITGCEKPFWEL-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.65
Rot. Bonds2

About methyl N-[N-(4-aminophenyl)-C-ethoxycarbonimidoyl]carbamate

methyl N-[N-(4-aminophenyl)-C-ethoxycarbonimidoyl]carbamate (PubChem CID 136921362) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is methyl N-[N-(4-aminophenyl)-C-ethoxycarbonimidoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[N-(4-aminophenyl)-C-ethoxycarbonimidoyl]carbamate
PubChem CID136921362
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Namemethyl N-[N-(4-aminophenyl)-C-ethoxycarbonimidoyl]carbamate
SMILESCCO/C(=N\c1ccc(N)cc1)NC(=O)OC
InChIInChI=1S/C11H15N3O3/c1-3-17-10(14-11(15)16-2)13-9-6-4-8(12)5-7-9/h4-7H,3,12H2,1-2H3,(H,13,14,15)
InChIKeySYPITGCEKPFWEL-UHFFFAOYSA-N
XLogP1.65
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate
CID 135909466
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
tert-butyl N-[N'-[4-[(4-aminophenyl)carbamoylamino]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135926359
ethyl 4-aminobenzoate
CID 2337
ethyl acetate;4-methylaniline
CID 159639684
2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate
CID 142339408
butane;ethyl 4-aminobenzoate
CID 67389405
N'-(4-aminophenyl)butanimidamide;ethane
CID 155749292
4-amino-N-ethoxybenzamide
CID 62058413
ethyl N-[(4-aminophenyl)-propylsulfamoyl]carbamate
CID 114461735
ethyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)iminoacetate
CID 11370410
ethyl carbamate;methyl N-[[2-(methoxycarbonylcarbamoylamino)phenyl]carbamoyl]carbamate
CID 67206076

Frequently Asked Questions

What is the IUPAC name of methyl N-[N-(4-aminophenyl)-C-ethoxycarbonimidoyl]carbamate?
The IUPAC name of methyl N-[N-(4-aminophenyl)-C-ethoxycarbonimidoyl]carbamate (CID 136921362) is methyl N-[N-(4-aminophenyl)-C-ethoxycarbonimidoyl]carbamate.
What is the SMILES notation for methyl N-[N-(4-aminophenyl)-C-ethoxycarbonimidoyl]carbamate?
The canonical SMILES for methyl N-[N-(4-aminophenyl)-C-ethoxycarbonimidoyl]carbamate is CCO/C(=N\c1ccc(N)cc1)NC(=O)OC.
What is the InChIKey of methyl N-[N-(4-aminophenyl)-C-ethoxycarbonimidoyl]carbamate?
The InChIKey is SYPITGCEKPFWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-3-17-10(14-11(15)16-2)13-9-6-4-8(12)5-7-9/h4-7H,3,12H2,1-2H3,(H,13,14,15).
What are the key properties of methyl N-[N-(4-aminophenyl)-C-ethoxycarbonimidoyl]carbamate?
methyl N-[N-(4-aminophenyl)-C-ethoxycarbonimidoyl]carbamate has a molecular weight of 237.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[N-(4-aminophenyl)-C-ethoxycarbonimidoyl]carbamate is sourced from PubChem (CID 136921362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).