N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide

C27H31N5O2 — CID 22517373

IUPACN'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1C
InChIInChI=1S/C27H31N5O2/c1-20-10-11-23(17-21(20)2)30-27(34)26(33)29-19-25(22-7-6-12-28-18-22)32-15-13-31(14-16-32)24-8-4-3-5-9-24/h3-12,17-18,25H,13-16,19H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyPURZOVOUMLTLOI-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.32
Rot. Bonds6

About N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide

N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide (PubChem CID 22517373) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
PubChem CID22517373
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1C
InChIInChI=1S/C27H31N5O2/c1-20-10-11-23(17-21(20)2)30-27(34)26(33)29-19-25(22-7-6-12-28-18-22)32-15-13-31(14-16-32)24-8-4-3-5-9-24/h3-12,17-18,25H,13-16,19H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyPURZOVOUMLTLOI-UHFFFAOYSA-N
XLogP3.32
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
The IUPAC name of N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide (CID 22517373) is N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide.
What is the SMILES notation for N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
The canonical SMILES for N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide is Cc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1C.
What is the InChIKey of N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
The InChIKey is PURZOVOUMLTLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-20-10-11-23(17-21(20)2)30-27(34)26(33)29-19-25(22-7-6-12-28-18-22)32-15-13-31(14-16-32)24-8-4-3-5-9-24/h3-12,17-18,25H,13-16,19H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide has a molecular weight of 457.58 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide is sourced from PubChem (CID 22517373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).