N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide

C23H33N4O3+ — CID 7162604

IUPACN'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide
SMILESCC(C)CCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H32N4O3/c1-18(2)10-11-24-22(28)23(29)25-17-20(21-9-6-16-30-21)27-14-12-26(13-15-27)19-7-4-3-5-8-19/h3-9,16,18,20H,10-15,17H2,1-2H3,(H,24,28)(H,25,29)/p+1/t20-/m0/s1
InChIKeyKRTQHLVIIBYGFN-FQEVSTJZSA-O
MW413.54 g/mol
LogP1.00
Rot. Bonds8

About N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide

N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide (PubChem CID 7162604) has the molecular formula C23H33N4O3+ and a molecular weight of 413.54 g/mol. Its IUPAC name is N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide
PubChem CID7162604
Molecular FormulaC23H33N4O3+
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC NameN'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide
SMILESCC(C)CCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H32N4O3/c1-18(2)10-11-24-22(28)23(29)25-17-20(21-9-6-16-30-21)27-14-12-26(13-15-27)19-7-4-3-5-8-19/h3-9,16,18,20H,10-15,17H2,1-2H3,(H,24,28)(H,25,29)/p+1/t20-/m0/s1
InChIKeyKRTQHLVIIBYGFN-FQEVSTJZSA-O
XLogP1.00
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 51.00
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-(2-methylpropyl)oxamide
CID 7162730
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-[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-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide
CID 7163086
N'-[2-(benzenesulfonyl)-2-(furan-2-yl)ethyl]-N-(3-methylbutyl)oxamide
CID 22584425
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-butyl-N'-[(2R)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 7162621
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

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide?
The IUPAC name of N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide (CID 7162604) is N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide.
What is the SMILES notation for N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide?
The canonical SMILES for N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide is CC(C)CCNC(=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-(3-methylbutyl)oxamide?
The InChIKey is KRTQHLVIIBYGFN-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H32N4O3/c1-18(2)10-11-24-22(28)23(29)25-17-20(21-9-6-16-30-21)27-14-12-26(13-15-27)19-7-4-3-5-8-19/h3-9,16,18,20H,10-15,17H2,1-2H3,(H,24,28)(H,25,29)/p+1/t20-/m0/s1.
What are the key properties of N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide?
N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide has a molecular weight of 413.54 g/mol, XLogP of 1.00, 8 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-(3-methylbutyl)oxamide is sourced from PubChem (CID 7162604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).