N-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)-2-methylphenyl]oxamide

C21H26ClN3O2 — CID 108986593

IUPACN-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)-2-methylphenyl]oxamide
SMILESCCN(CC)c1ccc(NC(=O)C(=O)NCCc2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C21H26ClN3O2/c1-4-25(5-2)18-9-10-19(15(3)13-18)24-21(27)20(26)23-12-11-16-7-6-8-17(22)14-16/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyUSRZOBMREHYYAV-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.79
Rot. Bonds7

About N-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)-2-methylphenyl]oxamide

N-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)-2-methylphenyl]oxamide (PubChem CID 108986593) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)-2-methylphenyl]oxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)-2-methylphenyl]oxamide
PubChem CID108986593
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)-2-methylphenyl]oxamide
SMILESCCN(CC)c1ccc(NC(=O)C(=O)NCCc2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C21H26ClN3O2/c1-4-25(5-2)18-9-10-19(15(3)13-18)24-21(27)20(26)23-12-11-16-7-6-8-17(22)14-16/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyUSRZOBMREHYYAV-UHFFFAOYSA-N
XLogP3.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)phenyl]oxamide
CID 108986567
N-[2-(3-chlorophenyl)ethyl]-N'-(2-methylphenyl)oxamide
CID 108986517
N'-[4-(diethylamino)-2-methylphenyl]-N-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108503202
N'-[4-(diethylamino)-2-methylphenyl]-N-(5-hydroxypentyl)oxamide
CID 108525861
1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 4711574
N'-(4-chloro-2-methylphenyl)-N-[4-(diethylamino)-2-methylphenyl]propanediamide
CID 108955230
N'-(5-chloro-2-methylphenyl)-N-(2-phenylethyl)oxamide
CID 2876297
N-[4-(diethylamino)-2-methylphenyl]-N'-(2,6-difluorophenyl)oxamide
CID 108522130
1-[2-(2-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108900384
1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108902455
N'-[4-(diethylamino)-2-methylphenyl]-N-(3,4-dimethylphenyl)oxamide
CID 108523171
1-[(E)-2-(3-chlorophenyl)ethenyl]-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108906713

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)-2-methylphenyl]oxamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)-2-methylphenyl]oxamide (CID 108986593) is N-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)-2-methylphenyl]oxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)-2-methylphenyl]oxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)-2-methylphenyl]oxamide is CCN(CC)c1ccc(NC(=O)C(=O)NCCc2cccc(Cl)c2)c(C)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)-2-methylphenyl]oxamide?
The InChIKey is USRZOBMREHYYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-4-25(5-2)18-9-10-19(15(3)13-18)24-21(27)20(26)23-12-11-16-7-6-8-17(22)14-16/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)-2-methylphenyl]oxamide?
N-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)-2-methylphenyl]oxamide has a molecular weight of 387.91 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)-2-methylphenyl]oxamide is sourced from PubChem (CID 108986593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).