N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide

C22H31N4O3+ — CID 7162730

IUPACN'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
SMILESCC(C)CNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H30N4O3/c1-17(2)15-23-21(27)22(28)24-16-19(20-9-6-14-29-20)26-12-10-25(11-13-26)18-7-4-3-5-8-18/h3-9,14,17,19H,10-13,15-16H2,1-2H3,(H,23,27)(H,24,28)/p+1/t19-/m0/s1
InChIKeyOICFBBJWHIDEIM-IBGZPJMESA-O
MW399.52 g/mol
LogP0.61
Rot. Bonds7

About N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide

N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide (PubChem CID 7162730) has the molecular formula C22H31N4O3+ and a molecular weight of 399.52 g/mol. Its IUPAC name is N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
PubChem CID7162730
Molecular FormulaC22H31N4O3+
Molecular Weight399.52 g/mol
Exact Mass399.24
IUPAC NameN'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
SMILESCC(C)CNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H30N4O3/c1-17(2)15-23-21(27)22(28)24-16-19(20-9-6-14-29-20)26-12-10-25(11-13-26)18-7-4-3-5-8-18/h3-9,14,17,19H,10-13,15-16H2,1-2H3,(H,23,27)(H,24,28)/p+1/t19-/m0/s1
InChIKeyOICFBBJWHIDEIM-IBGZPJMESA-O
XLogP0.61
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide
CID 7162604
N'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]oxamide
CID 7162722
N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(2-hydroxyethyl)oxamide
CID 7162812
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide
CID 7163086
N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7162816
N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide
CID 7162906
N-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-2-phenoxyacetamide
CID 7162808
N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide
CID 7163040
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 7163050
N-[2-(4-phenylpiperazin-1-ium-1-yl)-2-pyridin-3-ylethyl]furan-2-carboxamide
CID 3503410
N-ethyl-N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 7162711
N'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 7162865

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide?
The IUPAC name of N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide (CID 7162730) is N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide.
What is the SMILES notation for N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide?
The canonical SMILES for N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide is CC(C)CNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide?
The InChIKey is OICFBBJWHIDEIM-IBGZPJMESA-O. The full InChI is InChI=1S/C22H30N4O3/c1-17(2)15-23-21(27)22(28)24-16-19(20-9-6-14-29-20)26-12-10-25(11-13-26)18-7-4-3-5-8-18/h3-9,14,17,19H,10-13,15-16H2,1-2H3,(H,23,27)(H,24,28)/p+1/t19-/m0/s1.
What are the key properties of N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide?
N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide has a molecular weight of 399.52 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide is sourced from PubChem (CID 7162730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).