N-[2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethoxy]-N-(4-ethylphenyl)formamide

C21H26ClN3O4 — CID 87727239

IUPACN-[2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethoxy]-N-(4-ethylphenyl)formamide
SMILESCCc1ccc(N(C=O)OCCN(NCc2ccccc2Cl)C(=O)CCO)cc1
InChIInChI=1S/C21H26ClN3O4/c1-2-17-7-9-19(10-8-17)25(16-27)29-14-12-24(21(28)11-13-26)23-15-18-5-3-4-6-20(18)22/h3-10,16,23,26H,2,11-15H2,1H3
InChIKeyZCPUZHGQOYPKIN-UHFFFAOYSA-N
MW419.91 g/mol
LogP2.71
Rot. Bonds12

About N-[2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethoxy]-N-(4-ethylphenyl)formamide

N-[2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethoxy]-N-(4-ethylphenyl)formamide (PubChem CID 87727239) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is N-[2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethoxy]-N-(4-ethylphenyl)formamide.

Molecular Properties

Compound NameN-[2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethoxy]-N-(4-ethylphenyl)formamide
PubChem CID87727239
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC NameN-[2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethoxy]-N-(4-ethylphenyl)formamide
SMILESCCc1ccc(N(C=O)OCCN(NCc2ccccc2Cl)C(=O)CCO)cc1
InChIInChI=1S/C21H26ClN3O4/c1-2-17-7-9-19(10-8-17)25(16-27)29-14-12-24(21(28)11-13-26)23-15-18-5-3-4-6-20(18)22/h3-10,16,23,26H,2,11-15H2,1H3
InChIKeyZCPUZHGQOYPKIN-UHFFFAOYSA-N
XLogP2.71
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethoxy]-N-(4-ethylphenyl)formamide?
The IUPAC name of N-[2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethoxy]-N-(4-ethylphenyl)formamide (CID 87727239) is N-[2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethoxy]-N-(4-ethylphenyl)formamide.
What is the SMILES notation for N-[2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethoxy]-N-(4-ethylphenyl)formamide?
The canonical SMILES for N-[2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethoxy]-N-(4-ethylphenyl)formamide is CCc1ccc(N(C=O)OCCN(NCc2ccccc2Cl)C(=O)CCO)cc1.
What is the InChIKey of N-[2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethoxy]-N-(4-ethylphenyl)formamide?
The InChIKey is ZCPUZHGQOYPKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-2-17-7-9-19(10-8-17)25(16-27)29-14-12-24(21(28)11-13-26)23-15-18-5-3-4-6-20(18)22/h3-10,16,23,26H,2,11-15H2,1H3.
What are the key properties of N-[2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethoxy]-N-(4-ethylphenyl)formamide?
N-[2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethoxy]-N-(4-ethylphenyl)formamide has a molecular weight of 419.91 g/mol, XLogP of 2.71, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2-chlorophenyl)methylamino]-(3-hydroxypropanoyl)amino]ethoxy]-N-(4-ethylphenyl)formamide is sourced from PubChem (CID 87727239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).