N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamoyl)piperazin-1-ium-1-yl]ethyl]oxamide

C22H28N5O3+ — CID 7182649

IUPACN'-(4-methylphenyl)-N-[2-[4-(phenylcarbamoyl)piperazin-1-ium-1-yl]ethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N5O3/c1-17-7-9-19(10-8-17)24-21(29)20(28)23-11-12-26-13-15-27(16-14-26)22(30)25-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,23,28)(H,24,29)(H,25,30)/p+1
InChIKeyLVOCSHWKVHERTP-UHFFFAOYSA-O
MW410.50 g/mol
LogP0.48
Rot. Bonds5

About N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamoyl)piperazin-1-ium-1-yl]ethyl]oxamide

N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamoyl)piperazin-1-ium-1-yl]ethyl]oxamide (PubChem CID 7182649) has the molecular formula C22H28N5O3+ and a molecular weight of 410.50 g/mol. Its IUPAC name is N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamoyl)piperazin-1-ium-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-methylphenyl)-N-[2-[4-(phenylcarbamoyl)piperazin-1-ium-1-yl]ethyl]oxamide
PubChem CID7182649
Molecular FormulaC22H28N5O3+
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC NameN'-(4-methylphenyl)-N-[2-[4-(phenylcarbamoyl)piperazin-1-ium-1-yl]ethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N5O3/c1-17-7-9-19(10-8-17)24-21(29)20(28)23-11-12-26-13-15-27(16-14-26)22(30)25-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,23,28)(H,24,29)(H,25,30)/p+1
InChIKeyLVOCSHWKVHERTP-UHFFFAOYSA-O
XLogP0.48
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899
N-(4-chlorophenyl)-4-propylpiperazin-4-ium-1-carboxamide
CID 9166248
N'-(3,4-dimethylphenyl)-N-[2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethyl]oxamide
CID 2585512
N-[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]ethyl]-N'-(4-methoxyphenyl)oxamide
CID 7405790
N-(2-aminoethyl)-N'-(4-methylphenyl)oxamide
CID 43315800
4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide
CID 7469985
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
N-(2-methoxyphenyl)-4-[2-[(2-methoxyphenyl)carbamoylamino]ethyl]piperazin-4-ium-1-carboxamide
CID 7333313
1-N-methyl-4-N-(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 23990210
N'-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 2201388
N'-phenyl-N-propyloxamide
CID 2291438
N-(3-hydroxypropyl)-N'-(4-methylphenyl)oxamide
CID 2247723

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamoyl)piperazin-1-ium-1-yl]ethyl]oxamide?
The IUPAC name of N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamoyl)piperazin-1-ium-1-yl]ethyl]oxamide (CID 7182649) is N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamoyl)piperazin-1-ium-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamoyl)piperazin-1-ium-1-yl]ethyl]oxamide?
The canonical SMILES for N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamoyl)piperazin-1-ium-1-yl]ethyl]oxamide is Cc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(C(=O)Nc3ccccc3)CC2)cc1.
What is the InChIKey of N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamoyl)piperazin-1-ium-1-yl]ethyl]oxamide?
The InChIKey is LVOCSHWKVHERTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N5O3/c1-17-7-9-19(10-8-17)24-21(29)20(28)23-11-12-26-13-15-27(16-14-26)22(30)25-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,23,28)(H,24,29)(H,25,30)/p+1.
What are the key properties of N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamoyl)piperazin-1-ium-1-yl]ethyl]oxamide?
N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamoyl)piperazin-1-ium-1-yl]ethyl]oxamide has a molecular weight of 410.50 g/mol, XLogP of 0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamoyl)piperazin-1-ium-1-yl]ethyl]oxamide is sourced from PubChem (CID 7182649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).