N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide

C21H26ClN3O3 — CID 87760523

IUPACN-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide
SMILESCCc1ccc(N(C=O)OC[C@@H](C)N(NCc2ccccc2Cl)C(C)=O)cc1
InChIInChI=1S/C21H26ClN3O3/c1-4-18-9-11-20(12-10-18)24(15-26)28-14-16(2)25(17(3)27)23-13-19-7-5-6-8-21(19)22/h5-12,15-16,23H,4,13-14H2,1-3H3/t16-/m1/s1
InChIKeyWMVKLUGYCDHFDO-MRXNPFEDSA-N
MW403.91 g/mol
LogP3.74
Rot. Bonds10

About N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide

N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide (PubChem CID 87760523) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide.

Molecular Properties

Compound NameN-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide
PubChem CID87760523
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC NameN-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide
SMILESCCc1ccc(N(C=O)OC[C@@H](C)N(NCc2ccccc2Cl)C(C)=O)cc1
InChIInChI=1S/C21H26ClN3O3/c1-4-18-9-11-20(12-10-18)24(15-26)28-14-16(2)25(17(3)27)23-13-19-7-5-6-8-21(19)22/h5-12,15-16,23H,4,13-14H2,1-3H3/t16-/m1/s1
InChIKeyWMVKLUGYCDHFDO-MRXNPFEDSA-N
XLogP3.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide?
The IUPAC name of N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide (CID 87760523) is N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide.
What is the SMILES notation for N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide?
The canonical SMILES for N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide is CCc1ccc(N(C=O)OC[C@@H](C)N(NCc2ccccc2Cl)C(C)=O)cc1.
What is the InChIKey of N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide?
The InChIKey is WMVKLUGYCDHFDO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-4-18-9-11-20(12-10-18)24(15-26)28-14-16(2)25(17(3)27)23-13-19-7-5-6-8-21(19)22/h5-12,15-16,23H,4,13-14H2,1-3H3/t16-/m1/s1.
What are the key properties of N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide?
N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide has a molecular weight of 403.91 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[acetyl-[(2-chlorophenyl)methylamino]amino]propoxy]-N-(4-ethylphenyl)formamide is sourced from PubChem (CID 87760523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).