2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate

C12H17N3O3 — CID 142339408

IUPAC2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate
SMILES[H]/N=C(\NC(=O)OCCOCC)c1ccc(N)cc1
InChIInChI=1S/C12H17N3O3/c1-2-17-7-8-18-12(16)15-11(14)9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,16)
InChIKeyQDEITOAKLKBODK-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.36
Rot. Bonds5

About 2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate

2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate (PubChem CID 142339408) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate.

Molecular Properties

Compound Name2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate
PubChem CID142339408
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate
SMILES[H]/N=C(\NC(=O)OCCOCC)c1ccc(N)cc1
InChIInChI=1S/C12H17N3O3/c1-2-17-7-8-18-12(16)15-11(14)9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,16)
InChIKeyQDEITOAKLKBODK-UHFFFAOYSA-N
XLogP1.36
TPSA97.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(2-methoxyethoxy)ethyl N-(4-aminobenzenecarboximidoyl)carbamate
CID 156546254
1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-(2-methoxyethoxy)acetate
CID 142339513
1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-methylpropanoate
CID 142339502
2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid
CID 173314758
2-[2-[2-(4-aminobenzoyl)oxyethoxy]ethoxy]ethyl 4-aminobenzoate
CID 22467709
2-ethoxyethyl N-phenylcarbamate
CID 4101389
pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate
CID 140533079
2-ethoxyethyl N-(4-methylphenyl)carbamate
CID 4614670
ethyl 4-aminobenzoate
CID 2337
2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid
CID 172854906
2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 153286766
4-amino-N-ethoxybenzamide
CID 62058413

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate?
The IUPAC name of 2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate (CID 142339408) is 2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate.
What is the SMILES notation for 2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate?
The canonical SMILES for 2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate is [H]/N=C(\NC(=O)OCCOCC)c1ccc(N)cc1.
What is the InChIKey of 2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate?
The InChIKey is QDEITOAKLKBODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-17-7-8-18-12(16)15-11(14)9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,16).
What are the key properties of 2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate?
2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate has a molecular weight of 251.29 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate is sourced from PubChem (CID 142339408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).