N'-(3-chloro-2-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]oxamide

C22H27ClN4O2 — CID 16891358

IUPACN'-(3-chloro-2-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]oxamide
SMILESCc1c(Cl)cccc1NC(=O)C(=O)NCCc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C22H27ClN4O2/c1-16-19(23)4-3-5-20(16)25-22(29)21(28)24-11-10-17-6-8-18(9-7-17)27-14-12-26(2)13-15-27/h3-9H,10-15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyGYURHFFEFSZTDT-UHFFFAOYSA-N
MW414.94 g/mol
LogP2.70
Rot. Bonds5

About N'-(3-chloro-2-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]oxamide

N'-(3-chloro-2-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]oxamide (PubChem CID 16891358) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is N'-(3-chloro-2-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-2-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]oxamide
PubChem CID16891358
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC NameN'-(3-chloro-2-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]oxamide
SMILESCc1c(Cl)cccc1NC(=O)C(=O)NCCc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C22H27ClN4O2/c1-16-19(23)4-3-5-20(16)25-22(29)21(28)24-11-10-17-6-8-18(9-7-17)27-14-12-26(2)13-15-27/h3-9H,10-15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyGYURHFFEFSZTDT-UHFFFAOYSA-N
XLogP2.70
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-2-methylphenyl)-N-[2-(4-morpholin-4-ylphenyl)ethyl]oxamide
CID 16891698
N'-(3-chloro-2-methylphenyl)-N-[2-(4-chlorophenyl)ethyl]oxamide
CID 7585286
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-N'-(2-chlorophenyl)oxamide
CID 16891452
N'-(3-chloro-2-methylphenyl)-N-[2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 16891528
N'-(3-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 7585293
N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-N'-(2-phenylethyl)oxamide
CID 16891850
N-(3-chloro-2-methylphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 45000333
N'-(3-chloro-2-methylphenyl)-N-(4-phenylbutyl)oxamide
CID 4607386
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-chlorophenyl)oxamide
CID 16891953
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N'-(2,3-dimethylphenyl)oxamide
CID 42269066
N'-(3-chloro-2-methylphenyl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 16800022
1-(3-chloro-2-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 108891823

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-2-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]oxamide?
The IUPAC name of N'-(3-chloro-2-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]oxamide (CID 16891358) is N'-(3-chloro-2-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]oxamide.
What is the SMILES notation for N'-(3-chloro-2-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]oxamide?
The canonical SMILES for N'-(3-chloro-2-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]oxamide is Cc1c(Cl)cccc1NC(=O)C(=O)NCCc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of N'-(3-chloro-2-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]oxamide?
The InChIKey is GYURHFFEFSZTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-16-19(23)4-3-5-20(16)25-22(29)21(28)24-11-10-17-6-8-18(9-7-17)27-14-12-26(2)13-15-27/h3-9H,10-15H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N'-(3-chloro-2-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]oxamide?
N'-(3-chloro-2-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]oxamide has a molecular weight of 414.94 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-2-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]oxamide is sourced from PubChem (CID 16891358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).