N'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

C22H27ClN4O3 — CID 30631458

IUPACN'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCOc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(Cl)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H27ClN4O3/c1-26-11-13-27(14-12-26)20(16-3-9-19(30-2)10-4-16)15-24-21(28)22(29)25-18-7-5-17(23)6-8-18/h3-10,20H,11-15H2,1-2H3,(H,24,28)(H,25,29)/t20-/m1/s1
InChIKeyVTPORCONBJUXLM-HXUWFJFHSA-N
MW430.94 g/mol
LogP2.39
Rot. Bonds6

About N'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

N'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (PubChem CID 30631458) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is N'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
PubChem CID30631458
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC NameN'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCOc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(Cl)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H27ClN4O3/c1-26-11-13-27(14-12-26)20(16-3-9-19(30-2)10-4-16)15-24-21(28)22(29)25-18-7-5-17(23)6-8-18/h3-10,20H,11-15H2,1-2H3,(H,24,28)(H,25,29)/t20-/m1/s1
InChIKeyVTPORCONBJUXLM-HXUWFJFHSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 16830345
N'-(4-methoxyphenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670123
N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631544
2-(4-chlorophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 30630284
N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670127
N-(2-hydroxyethyl)-N'-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 43990661
1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 16803372
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 18583594
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 7192257
methyl 4-[[2-[[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate
CID 16813627
1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea
CID 18578202
N'-(4-acetamidophenyl)-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578378

Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The IUPAC name of N'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (CID 30631458) is N'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The canonical SMILES for N'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(Cl)cc2)N2CCN(C)CC2)cc1.
What is the InChIKey of N'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The InChIKey is VTPORCONBJUXLM-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-26-11-13-27(14-12-26)20(16-3-9-19(30-2)10-4-16)15-24-21(28)22(29)25-18-7-5-17(23)6-8-18/h3-10,20H,11-15H2,1-2H3,(H,24,28)(H,25,29)/t20-/m1/s1.
What are the key properties of N'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
N'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide has a molecular weight of 430.94 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is sourced from PubChem (CID 30631458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).