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

C21H27N4O3+ — CID 7162722

IUPACN'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]oxamide
SMILESO=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)C(=O)NC1CC1
InChIInChI=1S/C21H26N4O3/c26-20(21(27)23-16-8-9-16)22-15-18(19-7-4-14-28-19)25-12-10-24(11-13-25)17-5-2-1-3-6-17/h1-7,14,16,18H,8-13,15H2,(H,22,26)(H,23,27)/p+1/t18-/m0/s1
InChIKeyHLHFOONGWDOICS-SFHVURJKSA-O
MW383.47 g/mol
LogP0.12
Rot. Bonds6

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

N'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]oxamide (PubChem CID 7162722) has the molecular formula C21H27N4O3+ and a molecular weight of 383.47 g/mol. Its IUPAC name is N'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]oxamide
PubChem CID7162722
Molecular FormulaC21H27N4O3+
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC NameN'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]oxamide
SMILESO=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)C(=O)NC1CC1
InChIInChI=1S/C21H26N4O3/c26-20(21(27)23-16-8-9-16)22-15-18(19-7-4-14-28-19)25-12-10-24(11-13-25)17-5-2-1-3-6-17/h1-7,14,16,18H,8-13,15H2,(H,22,26)(H,23,27)/p+1/t18-/m0/s1
InChIKeyHLHFOONGWDOICS-SFHVURJKSA-O
XLogP0.12
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.12
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'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide
CID 7162604
N'-cyclopentyl-N-[2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 16809755
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-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide
CID 7163040
N-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-2-phenoxyacetamide
CID 7162808
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide
CID 7163086
N'-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-propyloxamide
CID 7162906
N'-cyclohexyl-N-[(2R)-2-(furan-2-yl)-2-morpholin-4-ylethyl]oxamide
CID 7217165
N-[2-(4-phenylpiperazin-1-ium-1-yl)-2-pyridin-3-ylethyl]furan-2-carboxamide
CID 3503410
N'-cyclopropyl-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-(furan-2-yl)ethyl]oxamide
CID 7525396

Frequently Asked Questions

What is the IUPAC name of N'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]oxamide?
The IUPAC name of N'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]oxamide (CID 7162722) is N'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]oxamide?
The canonical SMILES for N'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]oxamide is O=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)C(=O)NC1CC1.
What is the InChIKey of N'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]oxamide?
The InChIKey is HLHFOONGWDOICS-SFHVURJKSA-O. The full InChI is InChI=1S/C21H26N4O3/c26-20(21(27)23-16-8-9-16)22-15-18(19-7-4-14-28-19)25-12-10-24(11-13-25)17-5-2-1-3-6-17/h1-7,14,16,18H,8-13,15H2,(H,22,26)(H,23,27)/p+1/t18-/m0/s1.
What are the key properties of N'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]oxamide?
N'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]oxamide has a molecular weight of 383.47 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopropyl-N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]oxamide is sourced from PubChem (CID 7162722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).