N'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

C23H29N5O3 — CID 7384997

IUPACN'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(C(N)=O)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C23H29N5O3/c1-16-3-5-17(6-4-16)20(28-13-11-27(2)12-14-28)15-25-22(30)23(31)26-19-9-7-18(8-10-19)21(24)29/h3-10,20H,11-15H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)/t20-/m1/s1
InChIKeyNBFPCFLCIDMMEP-HXUWFJFHSA-N
MW423.52 g/mol
LogP1.14
Rot. Bonds6

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

N'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (PubChem CID 7384997) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is N'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
PubChem CID7384997
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC NameN'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(C(N)=O)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C23H29N5O3/c1-16-3-5-17(6-4-16)20(28-13-11-27(2)12-14-28)15-25-22(30)23(31)26-19-9-7-18(8-10-19)21(24)29/h3-10,20H,11-15H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)/t20-/m1/s1
InChIKeyNBFPCFLCIDMMEP-HXUWFJFHSA-N
XLogP1.14
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate
CID 16813627
N'-(4-acetamidophenyl)-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578378
N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-methylphenyl)oxamide
CID 30632006
N'-(4-methoxyphenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670123
1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 7384639
1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea
CID 18578202
N'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29344036
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-phenyloxamide
CID 43996738
N'-(3,4-dimethylphenyl)-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30632170
N'-(4-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631458
N'-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 16830345
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30632372

Frequently Asked Questions

What is the IUPAC name of N'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The IUPAC name of N'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (CID 7384997) is N'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The canonical SMILES for N'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is Cc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(C(N)=O)cc2)N2CCN(C)CC2)cc1.
What is the InChIKey of N'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The InChIKey is NBFPCFLCIDMMEP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-16-3-5-17(6-4-16)20(28-13-11-27(2)12-14-28)15-25-22(30)23(31)26-19-9-7-18(8-10-19)21(24)29/h3-10,20H,11-15H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)/t20-/m1/s1.
What are the key properties of N'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
N'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide has a molecular weight of 423.52 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is sourced from PubChem (CID 7384997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).