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

C27H31N5O2 — CID 22517366

IUPACN'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
SMILESCCc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N5O2/c1-2-21-10-12-23(13-11-21)30-27(34)26(33)29-20-25(22-7-6-14-28-19-22)32-17-15-31(16-18-32)24-8-4-3-5-9-24/h3-14,19,25H,2,15-18,20H2,1H3,(H,29,33)(H,30,34)
InChIKeyHXJLYIIIMHPZHN-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.26
Rot. Bonds7

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

N'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide (PubChem CID 22517366) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
PubChem CID22517366
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
SMILESCCc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N5O2/c1-2-21-10-12-23(13-11-21)30-27(34)26(33)29-20-25(22-7-6-14-28-19-22)32-17-15-31(16-18-32)24-8-4-3-5-9-24/h3-14,19,25H,2,15-18,20H2,1H3,(H,29,33)(H,30,34)
InChIKeyHXJLYIIIMHPZHN-UHFFFAOYSA-N
XLogP3.26
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-methoxyphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517357
N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517373
2-methyl-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]propanamide
CID 3503405
N-[(4-methoxyphenyl)methyl]-N'-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 40773843
N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 40773845
N'-(2-methoxyphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517370
N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide
CID 92680974
N'-(3-nitrophenyl)-N-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 41181125
N-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide
CID 92680983
N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide
CID 94793790
N'-(4-fluorophenyl)-N-[(2R)-2-morpholin-4-yl-2-pyridin-3-ylethyl]oxamide
CID 92680930
N'-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-2-ylmethyl)oxamide
CID 27564120

Frequently Asked Questions

What is the IUPAC name of N'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
The IUPAC name of N'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide (CID 22517366) is N'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide.
What is the SMILES notation for N'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
The canonical SMILES for N'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide is CCc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
The InChIKey is HXJLYIIIMHPZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-2-21-10-12-23(13-11-21)30-27(34)26(33)29-20-25(22-7-6-14-28-19-22)32-17-15-31(16-18-32)24-8-4-3-5-9-24/h3-14,19,25H,2,15-18,20H2,1H3,(H,29,33)(H,30,34).
What are the key properties of N'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
N'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide has a molecular weight of 457.58 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide is sourced from PubChem (CID 22517366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).