2-(ethylcarbamoylamino)ethyl 2-chloro-4-methylbenzoate

C13H17ClN2O3 — CID 100626423

IUPAC2-(ethylcarbamoylamino)ethyl 2-chloro-4-methylbenzoate
SMILESCCNC(=O)NCCOC(=O)c1ccc(C)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-15-13(18)16-6-7-19-12(17)10-5-4-9(2)8-11(10)14/h4-5,8H,3,6-7H2,1-2H3,(H2,15,16,18)
InChIKeyNMLDAADKGLGKOL-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.12
Rot. Bonds5

About 2-(ethylcarbamoylamino)ethyl 2-chloro-4-methylbenzoate

2-(ethylcarbamoylamino)ethyl 2-chloro-4-methylbenzoate (PubChem CID 100626423) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-(ethylcarbamoylamino)ethyl 2-chloro-4-methylbenzoate.

Molecular Properties

Compound Name2-(ethylcarbamoylamino)ethyl 2-chloro-4-methylbenzoate
PubChem CID100626423
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-(ethylcarbamoylamino)ethyl 2-chloro-4-methylbenzoate
SMILESCCNC(=O)NCCOC(=O)c1ccc(C)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-15-13(18)16-6-7-19-12(17)10-5-4-9(2)8-11(10)14/h4-5,8H,3,6-7H2,1-2H3,(H2,15,16,18)
InChIKeyNMLDAADKGLGKOL-UHFFFAOYSA-N
XLogP2.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylcarbamoylamino)ethyl 2-chloro-4-methylbenzoate?
The IUPAC name of 2-(ethylcarbamoylamino)ethyl 2-chloro-4-methylbenzoate (CID 100626423) is 2-(ethylcarbamoylamino)ethyl 2-chloro-4-methylbenzoate.
What is the SMILES notation for 2-(ethylcarbamoylamino)ethyl 2-chloro-4-methylbenzoate?
The canonical SMILES for 2-(ethylcarbamoylamino)ethyl 2-chloro-4-methylbenzoate is CCNC(=O)NCCOC(=O)c1ccc(C)cc1Cl.
What is the InChIKey of 2-(ethylcarbamoylamino)ethyl 2-chloro-4-methylbenzoate?
The InChIKey is NMLDAADKGLGKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-15-13(18)16-6-7-19-12(17)10-5-4-9(2)8-11(10)14/h4-5,8H,3,6-7H2,1-2H3,(H2,15,16,18).
What are the key properties of 2-(ethylcarbamoylamino)ethyl 2-chloro-4-methylbenzoate?
2-(ethylcarbamoylamino)ethyl 2-chloro-4-methylbenzoate has a molecular weight of 284.74 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylcarbamoylamino)ethyl 2-chloro-4-methylbenzoate is sourced from PubChem (CID 100626423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).