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

C22H27ClN4O4 — CID 42268515

IUPACN'-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
SMILESCOc1ccc(N2CCN(CCNC(=O)C(=O)Nc3ccc(OC)c(Cl)c3)CC2)cc1
InChIInChI=1S/C22H27ClN4O4/c1-30-18-6-4-17(5-7-18)27-13-11-26(12-14-27)10-9-24-21(28)22(29)25-16-3-8-20(31-2)19(23)15-16/h3-8,15H,9-14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyBOKPPKKLMHPOFE-UHFFFAOYSA-N
MW446.94 g/mol
LogP2.23
Rot. Bonds7

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

N'-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide (PubChem CID 42268515) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is N'-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
PubChem CID42268515
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC NameN'-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
SMILESCOc1ccc(N2CCN(CCNC(=O)C(=O)Nc3ccc(OC)c(Cl)c3)CC2)cc1
InChIInChI=1S/C22H27ClN4O4/c1-30-18-6-4-17(5-7-18)27-13-11-26(12-14-27)10-9-24-21(28)22(29)25-16-3-8-20(31-2)19(23)15-16/h3-8,15H,9-14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyBOKPPKKLMHPOFE-UHFFFAOYSA-N
XLogP2.23
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268579
N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42268704
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N'-(2,4,6-trimethylphenyl)oxamide
CID 42268559
2-(2,4-dichlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]acetamide
CID 42266468
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'-(2,4-dimethoxyphenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390322
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-3-(3-methoxy-4-methylphenyl)urea
CID 1258258
N'-(3-chloro-4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 44902400
N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N-methyloxamide
CID 42390380
N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389821
1-(5-chloro-2-methoxyphenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 22430341

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide (CID 42268515) is N'-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide is COc1ccc(N2CCN(CCNC(=O)C(=O)Nc3ccc(OC)c(Cl)c3)CC2)cc1.
What is the InChIKey of N'-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide?
The InChIKey is BOKPPKKLMHPOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c1-30-18-6-4-17(5-7-18)27-13-11-26(12-14-27)10-9-24-21(28)22(29)25-16-3-8-20(31-2)19(23)15-16/h3-8,15H,9-14H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N'-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide?
N'-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide has a molecular weight of 446.94 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 42268515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).