1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-(2-methoxyethoxy)acetate

C15H21N3O6 — CID 142339513

IUPAC1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-(2-methoxyethoxy)acetate
SMILES[H]/N=C(\NC(=O)OC(C)OC(=O)COCCOC)c1ccc(N)cc1
InChIInChI=1S/C15H21N3O6/c1-10(23-13(19)9-22-8-7-21-2)24-15(20)18-14(17)11-3-5-12(16)6-4-11/h3-6,10H,7-9,16H2,1-2H3,(H2,17,18,20)
InChIKeyIOTNUQPPAXJARX-UHFFFAOYSA-N
MW339.35 g/mol
LogP0.87
Rot. Bonds8

About 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-(2-methoxyethoxy)acetate

1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-(2-methoxyethoxy)acetate (PubChem CID 142339513) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-(2-methoxyethoxy)acetate.

Molecular Properties

Compound Name1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-(2-methoxyethoxy)acetate
PubChem CID142339513
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Name1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-(2-methoxyethoxy)acetate
SMILES[H]/N=C(\NC(=O)OC(C)OC(=O)COCCOC)c1ccc(N)cc1
InChIInChI=1S/C15H21N3O6/c1-10(23-13(19)9-22-8-7-21-2)24-15(20)18-14(17)11-3-5-12(16)6-4-11/h3-6,10H,7-9,16H2,1-2H3,(H2,17,18,20)
InChIKeyIOTNUQPPAXJARX-UHFFFAOYSA-N
XLogP0.87
TPSA132.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-methylpropanoate
CID 142339502
2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate
CID 142339408
2-methoxyethyl N-(benzenecarboximidoyl)carbamate
CID 173285751
ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100
N-(4-aminophenyl)-2-(2-methoxyethoxy)acetamide;hydrochloride
CID 91844892
4-amino-N-propan-2-ylbenzamide;ethane
CID 144913195
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-(4-aminophenyl)acetate
CID 104563048
4-carbamimidoyl-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 20641922
[2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate
CID 60625420
methyl 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 91694163
N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]-4-propan-2-ylbenzamide
CID 108574844

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-(2-methoxyethoxy)acetate?
The IUPAC name of 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-(2-methoxyethoxy)acetate (CID 142339513) is 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-(2-methoxyethoxy)acetate.
What is the SMILES notation for 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-(2-methoxyethoxy)acetate?
The canonical SMILES for 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-(2-methoxyethoxy)acetate is [H]/N=C(\NC(=O)OC(C)OC(=O)COCCOC)c1ccc(N)cc1.
What is the InChIKey of 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-(2-methoxyethoxy)acetate?
The InChIKey is IOTNUQPPAXJARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6/c1-10(23-13(19)9-22-8-7-21-2)24-15(20)18-14(17)11-3-5-12(16)6-4-11/h3-6,10H,7-9,16H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-(2-methoxyethoxy)acetate?
1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-(2-methoxyethoxy)acetate has a molecular weight of 339.35 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminobenzenecarboximidoyl)carbamoyloxy]ethyl 2-(2-methoxyethoxy)acetate is sourced from PubChem (CID 142339513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).