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

C22H27ClN4O3 — CID 42268579

IUPACN'-(3-chloro-4-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
SMILESCOc1ccc(N2CCN(CCNC(=O)C(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1
InChIInChI=1S/C22H27ClN4O3/c1-16-3-4-17(15-20(16)23)25-22(29)21(28)24-9-10-26-11-13-27(14-12-26)18-5-7-19(30-2)8-6-18/h3-8,15H,9-14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyOHEQLVFEMQCNHT-UHFFFAOYSA-N
MW430.94 g/mol
LogP2.53
Rot. Bonds6

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

N'-(3-chloro-4-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide (PubChem CID 42268579) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is N'-(3-chloro-4-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
PubChem CID42268579
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC NameN'-(3-chloro-4-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
SMILESCOc1ccc(N2CCN(CCNC(=O)C(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1
InChIInChI=1S/C22H27ClN4O3/c1-16-3-4-17(15-20(16)23)25-22(29)21(28)24-9-10-26-11-13-27(14-12-26)18-5-7-19(30-2)8-6-18/h3-8,15H,9-14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyOHEQLVFEMQCNHT-UHFFFAOYSA-N
XLogP2.53
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268515
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N'-(2,4,6-trimethylphenyl)oxamide
CID 42268559
N'-(3,5-dimethylphenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390295
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390316
N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42268704
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-3-(3-methoxy-4-methylphenyl)urea
CID 1258258
N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N-methyloxamide
CID 42390380
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N'-(2-methylphenyl)oxamide
CID 42390414
N'-(5-chloro-2-methylphenyl)-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42269096
N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389821
N-(3,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide;dihydrochloride
CID 17132212
N'-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268919

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-(3-chloro-4-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide (CID 42268579) is N'-(3-chloro-4-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide is COc1ccc(N2CCN(CCNC(=O)C(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1.
What is the InChIKey of N'-(3-chloro-4-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide?
The InChIKey is OHEQLVFEMQCNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-16-3-4-17(15-20(16)23)25-22(29)21(28)24-9-10-26-11-13-27(14-12-26)18-5-7-19(30-2)8-6-18/h3-8,15H,9-14H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N'-(3-chloro-4-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide?
N'-(3-chloro-4-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide has a molecular weight of 430.94 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 42268579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).