2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethyl N-(4-ethylphenyl)carbamate

C21H26ClN3O4 — CID 140526668

IUPAC2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCCN(NCc2ccccc2Cl)C(=O)CCO)cc1
InChIInChI=1S/C21H26ClN3O4/c1-2-16-7-9-18(10-8-16)24-21(28)29-14-12-25(20(27)11-13-26)23-15-17-5-3-4-6-19(17)22/h3-10,23,26H,2,11-15H2,1H3,(H,24,28)
InChIKeyDJZXZOSEYNXLGB-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.37
Rot. Bonds10

About 2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethyl N-(4-ethylphenyl)carbamate

2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethyl N-(4-ethylphenyl)carbamate (PubChem CID 140526668) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethyl N-(4-ethylphenyl)carbamate.

Molecular Properties

Compound Name2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethyl N-(4-ethylphenyl)carbamate
PubChem CID140526668
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCCN(NCc2ccccc2Cl)C(=O)CCO)cc1
InChIInChI=1S/C21H26ClN3O4/c1-2-16-7-9-18(10-8-16)24-21(28)29-14-12-25(20(27)11-13-26)23-15-17-5-3-4-6-19(17)22/h3-10,23,26H,2,11-15H2,1H3,(H,24,28)
InChIKeyDJZXZOSEYNXLGB-UHFFFAOYSA-N
XLogP3.37
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethyl N-(4-ethylphenyl)carbamate?
The IUPAC name of 2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethyl N-(4-ethylphenyl)carbamate (CID 140526668) is 2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethyl N-(4-ethylphenyl)carbamate.
What is the SMILES notation for 2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethyl N-(4-ethylphenyl)carbamate?
The canonical SMILES for 2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethyl N-(4-ethylphenyl)carbamate is CCc1ccc(NC(=O)OCCN(NCc2ccccc2Cl)C(=O)CCO)cc1.
What is the InChIKey of 2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethyl N-(4-ethylphenyl)carbamate?
The InChIKey is DJZXZOSEYNXLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-2-16-7-9-18(10-8-16)24-21(28)29-14-12-25(20(27)11-13-26)23-15-17-5-3-4-6-19(17)22/h3-10,23,26H,2,11-15H2,1H3,(H,24,28).
What are the key properties of 2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethyl N-(4-ethylphenyl)carbamate?
2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethyl N-(4-ethylphenyl)carbamate has a molecular weight of 419.91 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethyl N-(4-ethylphenyl)carbamate is sourced from PubChem (CID 140526668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).