2-[4-[(Z)-C-ethyl-N-(methoxycarbonylamino)carbonimidoyl]phenoxy]acetate

C13H15N2O5- — CID 9075506

IUPAC2-[4-[(Z)-C-ethyl-N-(methoxycarbonylamino)carbonimidoyl]phenoxy]acetate
SMILESCC/C(=N/NC(=O)OC)c1ccc(OCC(=O)[O-])cc1
InChIInChI=1S/C13H16N2O5/c1-3-11(14-15-13(18)19-2)9-4-6-10(7-5-9)20-8-12(16)17/h4-7H,3,8H2,1-2H3,(H,15,18)(H,16,17)/p-1/b14-11-
InChIKeyOOFUBNNYVPGRMJ-KAMYIIQDSA-M
MW279.27 g/mol
LogP0.29
Rot. Bonds6

About 2-[4-[(Z)-C-ethyl-N-(methoxycarbonylamino)carbonimidoyl]phenoxy]acetate

2-[4-[(Z)-C-ethyl-N-(methoxycarbonylamino)carbonimidoyl]phenoxy]acetate (PubChem CID 9075506) has the molecular formula C13H15N2O5- and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-[4-[(Z)-C-ethyl-N-(methoxycarbonylamino)carbonimidoyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(Z)-C-ethyl-N-(methoxycarbonylamino)carbonimidoyl]phenoxy]acetate
PubChem CID9075506
Molecular FormulaC13H15N2O5-
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name2-[4-[(Z)-C-ethyl-N-(methoxycarbonylamino)carbonimidoyl]phenoxy]acetate
SMILESCC/C(=N/NC(=O)OC)c1ccc(OCC(=O)[O-])cc1
InChIInChI=1S/C13H16N2O5/c1-3-11(14-15-13(18)19-2)9-4-6-10(7-5-9)20-8-12(16)17/h4-7H,3,8H2,1-2H3,(H,15,18)(H,16,17)/p-1/b14-11-
InChIKeyOOFUBNNYVPGRMJ-KAMYIIQDSA-M
XLogP0.29
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-N-[(2-chlorobenzoyl)amino]-C-ethylcarbonimidoyl]phenoxy]acetate
CID 9016363
methyl N-[(Z)-1-(6-methoxynaphthalen-2-yl)propylideneamino]carbamate
CID 8972630
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-(4-nitrophenoxy)acetamide
CID 135560389
N-[1-(4-methylphenyl)propylideneamino]-2-phenoxyacetamide
CID 3593983
2-(4-nitrophenoxy)-N-[1-(4-phenylphenyl)propylideneamino]acetamide
CID 5187996
2-(4-bromophenoxy)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 135560385
2-(4-chlorophenoxy)-N-[1-(4-methylphenyl)propylideneamino]acetamide
CID 5237817
2-(4-chlorophenoxy)-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 3659742
2-[4-[(Z)-N-[(4-ethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenoxy]acetate
CID 9214754
methyl N-[1-(3-nitrophenyl)propylideneamino]carbamate
CID 91942410
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-(4-propan-2-ylphenoxy)acetamide
CID 135588966
2-[4-[(Z)-N-[(7-chloroquinolin-4-yl)amino]-C-ethylcarbonimidoyl]phenoxy]acetate
CID 9076932

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-C-ethyl-N-(methoxycarbonylamino)carbonimidoyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(Z)-C-ethyl-N-(methoxycarbonylamino)carbonimidoyl]phenoxy]acetate (CID 9075506) is 2-[4-[(Z)-C-ethyl-N-(methoxycarbonylamino)carbonimidoyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(Z)-C-ethyl-N-(methoxycarbonylamino)carbonimidoyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(Z)-C-ethyl-N-(methoxycarbonylamino)carbonimidoyl]phenoxy]acetate is CC/C(=N/NC(=O)OC)c1ccc(OCC(=O)[O-])cc1.
What is the InChIKey of 2-[4-[(Z)-C-ethyl-N-(methoxycarbonylamino)carbonimidoyl]phenoxy]acetate?
The InChIKey is OOFUBNNYVPGRMJ-KAMYIIQDSA-M. The full InChI is InChI=1S/C13H16N2O5/c1-3-11(14-15-13(18)19-2)9-4-6-10(7-5-9)20-8-12(16)17/h4-7H,3,8H2,1-2H3,(H,15,18)(H,16,17)/p-1/b14-11-.
What are the key properties of 2-[4-[(Z)-C-ethyl-N-(methoxycarbonylamino)carbonimidoyl]phenoxy]acetate?
2-[4-[(Z)-C-ethyl-N-(methoxycarbonylamino)carbonimidoyl]phenoxy]acetate has a molecular weight of 279.27 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-C-ethyl-N-(methoxycarbonylamino)carbonimidoyl]phenoxy]acetate is sourced from PubChem (CID 9075506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).