[[C-(4-chlorophenyl)-N-ethylcarbonimidoyl]amino] benzoate

C16H15ClN2O2 — CID 586265

IUPAC[[C-(4-chlorophenyl)-N-ethylcarbonimidoyl]amino] benzoate
SMILESCC/N=C(\NOC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O2/c1-2-18-15(12-8-10-14(17)11-9-12)19-21-16(20)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,18,19)
InChIKeyCQYRMIBVEMGJSD-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.47
Rot. Bonds3

About [[C-(4-chlorophenyl)-N-ethylcarbonimidoyl]amino] benzoate

[[C-(4-chlorophenyl)-N-ethylcarbonimidoyl]amino] benzoate (PubChem CID 586265) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is [[C-(4-chlorophenyl)-N-ethylcarbonimidoyl]amino] benzoate.

Molecular Properties

Compound Name[[C-(4-chlorophenyl)-N-ethylcarbonimidoyl]amino] benzoate
PubChem CID586265
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name[[C-(4-chlorophenyl)-N-ethylcarbonimidoyl]amino] benzoate
SMILESCC/N=C(\NOC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O2/c1-2-18-15(12-8-10-14(17)11-9-12)19-21-16(20)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,18,19)
InChIKeyCQYRMIBVEMGJSD-UHFFFAOYSA-N
XLogP3.47
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(1-ethoxyethenylamino) benzoate
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[[(E)-1-chloro-3-oxobut-1-en-2-yl]amino] 4-chlorobenzoate
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[(2-methoxy-2-oxoacetyl)amino] benzoate
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chloroethane;ethyl benzoate
CID 91175503
[[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate
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[3-(2-chlorophenyl)prop-2-enoylamino] benzoate
CID 91050656
CID 158970570
CID 158970570
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712
ethyl 2-[(4-chlorophenyl)hydrazinylidene]-2-phenylacetate
CID 87540078
[(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate
CID 102243525
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671

Frequently Asked Questions

What is the IUPAC name of [[C-(4-chlorophenyl)-N-ethylcarbonimidoyl]amino] benzoate?
The IUPAC name of [[C-(4-chlorophenyl)-N-ethylcarbonimidoyl]amino] benzoate (CID 586265) is [[C-(4-chlorophenyl)-N-ethylcarbonimidoyl]amino] benzoate.
What is the SMILES notation for [[C-(4-chlorophenyl)-N-ethylcarbonimidoyl]amino] benzoate?
The canonical SMILES for [[C-(4-chlorophenyl)-N-ethylcarbonimidoyl]amino] benzoate is CC/N=C(\NOC(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [[C-(4-chlorophenyl)-N-ethylcarbonimidoyl]amino] benzoate?
The InChIKey is CQYRMIBVEMGJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-2-18-15(12-8-10-14(17)11-9-12)19-21-16(20)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,18,19).
What are the key properties of [[C-(4-chlorophenyl)-N-ethylcarbonimidoyl]amino] benzoate?
[[C-(4-chlorophenyl)-N-ethylcarbonimidoyl]amino] benzoate has a molecular weight of 302.76 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[C-(4-chlorophenyl)-N-ethylcarbonimidoyl]amino] benzoate is sourced from PubChem (CID 586265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).