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

C25H35N5O2 — CID 18583705

IUPACN-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1C
InChIInChI=1S/C25H35N5O2/c1-18-6-9-21(16-19(18)2)27-25(32)24(31)26-17-23(30-14-12-29(5)13-15-30)20-7-10-22(11-8-20)28(3)4/h6-11,16,23H,12-15,17H2,1-5H3,(H,26,31)(H,27,32)
InChIKeyNGNVUXQGYLMNLG-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.41
Rot. Bonds6

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

N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide (PubChem CID 18583705) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide
PubChem CID18583705
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1C
InChIInChI=1S/C25H35N5O2/c1-18-6-9-21(16-19(18)2)27-25(32)24(31)26-17-23(30-14-12-29(5)13-15-30)20-7-10-22(11-8-20)28(3)4/h6-11,16,23H,12-15,17H2,1-5H3,(H,26,31)(H,27,32)
InChIKeyNGNVUXQGYLMNLG-UHFFFAOYSA-N
XLogP2.41
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N'-(3,4-dimethylphenyl)oxamide
CID 7192699
N'-(3,4-dimethylphenyl)-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30632170
N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631544
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-phenyloxamide
CID 43996738
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-ethylphenyl)oxamide
CID 30642863
N'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30642833
N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 30605747
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide
CID 7192732
N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N-ethyloxamide
CID 18583687
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide
CID 30774166
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30632372
N'-tert-butyl-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 7645376

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide (CID 18583705) is N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1C.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide?
The InChIKey is NGNVUXQGYLMNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-18-6-9-21(16-19(18)2)27-25(32)24(31)26-17-23(30-14-12-29(5)13-15-30)20-7-10-22(11-8-20)28(3)4/h6-11,16,23H,12-15,17H2,1-5H3,(H,26,31)(H,27,32).
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide?
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide has a molecular weight of 437.59 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide is sourced from PubChem (CID 18583705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).