N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide

C21H28N3O3+ — CID 7163040

IUPACN-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide
SMILESCOc1ccc(N2CC[NH+]([C@@H](CNC(=O)C3CC3)c3ccco3)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-26-18-8-6-17(7-9-18)23-10-12-24(13-11-23)19(20-3-2-14-27-20)15-22-21(25)16-4-5-16/h2-3,6-9,14,16,19H,4-5,10-13,15H2,1H3,(H,22,25)/p+1/t19-/m0/s1
InChIKeyCFGQOWLQBPVJTQ-IBGZPJMESA-O
MW370.47 g/mol
LogP1.26
Rot. Bonds7

About N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide

N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide (PubChem CID 7163040) has the molecular formula C21H28N3O3+ and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide
PubChem CID7163040
Molecular FormulaC21H28N3O3+
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC NameN-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide
SMILESCOc1ccc(N2CC[NH+]([C@@H](CNC(=O)C3CC3)c3ccco3)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-26-18-8-6-17(7-9-18)23-10-12-24(13-11-23)19(20-3-2-14-27-20)15-22-21(25)16-4-5-16/h2-3,6-9,14,16,19H,4-5,10-13,15H2,1H3,(H,22,25)/p+1/t19-/m0/s1
InChIKeyCFGQOWLQBPVJTQ-IBGZPJMESA-O
XLogP1.26
TPSA59.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide
CID 7163086
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]cyclopropanecarboxamide
CID 7163043
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 7163050
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide
CID 7163138
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-[2-(furan-2-yl)-2-(4-methoxyphenyl)sulfonylethyl]cyclopropanecarboxamide
CID 110315102
N-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-2-phenoxyacetamide
CID 7162808
N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(2-hydroxyethyl)oxamide
CID 7162812
N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide
CID 7162604
N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7162816
(E)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 7780297

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide (CID 7163040) is N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide is COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C3CC3)c3ccco3)CC2)cc1.
What is the InChIKey of N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide?
The InChIKey is CFGQOWLQBPVJTQ-IBGZPJMESA-O. The full InChI is InChI=1S/C21H27N3O3/c1-26-18-8-6-17(7-9-18)23-10-12-24(13-11-23)19(20-3-2-14-27-20)15-22-21(25)16-4-5-16/h2-3,6-9,14,16,19H,4-5,10-13,15H2,1H3,(H,22,25)/p+1/t19-/m0/s1.
What are the key properties of N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide?
N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide has a molecular weight of 370.47 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 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-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 7163040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).