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

C23H30N4O4 — CID 108506267

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1OC
InChIInChI=1S/C23H30N4O4/c1-26-12-14-27(15-13-26)19-7-5-18(6-8-19)25-23(29)22(28)24-11-10-17-4-9-20(30-2)21(16-17)31-3/h4-9,16H,10-15H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyNCXQIIODNCAHMY-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.75
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide (PubChem CID 108506267) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
PubChem CID108506267
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1OC
InChIInChI=1S/C23H30N4O4/c1-26-12-14-27(15-13-26)19-7-5-18(6-8-19)25-23(29)22(28)24-11-10-17-4-9-20(30-2)21(16-17)31-3/h4-9,16H,10-15H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyNCXQIIODNCAHMY-UHFFFAOYSA-N
XLogP1.75
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-(3,4-dimethoxyphenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide
CID 16891849
N'-(3,4-dimethoxyphenyl)-N-[2-(4-morpholin-4-ylphenyl)ethyl]oxamide
CID 16891687
N-[2-(2-methoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108985391
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-methylpiperazin-1-yl)oxamide
CID 108506327
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 2218053
N'-(3,4-dimethoxyphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide
CID 16892103
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide
CID 49295966
1-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108866230
N'-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2250005
N'-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 7586304
N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42268704
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide (CID 108506267) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide is COc1ccc(CCNC(=O)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide?
The InChIKey is NCXQIIODNCAHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-26-12-14-27(15-13-26)19-7-5-18(6-8-19)25-23(29)22(28)24-11-10-17-4-9-20(30-2)21(16-17)31-3/h4-9,16H,10-15H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide has a molecular weight of 426.52 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide is sourced from PubChem (CID 108506267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).