N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide

C21H30N3O3+ — CID 7163086

IUPACN-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide
SMILESCOc1ccc(N2CC[NH+]([C@H](CNC(=O)C(C)C)c3ccco3)CC2)cc1
InChIInChI=1S/C21H29N3O3/c1-16(2)21(25)22-15-19(20-5-4-14-27-20)24-12-10-23(11-13-24)17-6-8-18(26-3)9-7-17/h4-9,14,16,19H,10-13,15H2,1-3H3,(H,22,25)/p+1/t19-/m1/s1
InChIKeyHSKMEQNIEKCVFV-LJQANCHMSA-O
MW372.49 g/mol
LogP1.51
Rot. Bonds7

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

N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide (PubChem CID 7163086) has the molecular formula C21H30N3O3+ and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide
PubChem CID7163086
Molecular FormulaC21H30N3O3+
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC NameN-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide
SMILESCOc1ccc(N2CC[NH+]([C@H](CNC(=O)C(C)C)c3ccco3)CC2)cc1
InChIInChI=1S/C21H29N3O3/c1-16(2)21(25)22-15-19(20-5-4-14-27-20)24-12-10-23(11-13-24)17-6-8-18(26-3)9-7-17/h4-9,14,16,19H,10-13,15H2,1-3H3,(H,22,25)/p+1/t19-/m1/s1
InChIKeyHSKMEQNIEKCVFV-LJQANCHMSA-O
XLogP1.51
TPSA59.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.51
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-[(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-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylpropanamide
CID 16810000
N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylpropanamide
CID 7163085
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'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide
CID 7162604
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'-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-(3-hydroxypropyl)oxamide
CID 7162816
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N'-propan-2-yloxamide
CID 7163067

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide?
The IUPAC name of N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide (CID 7163086) is N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide is COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(C)C)c3ccco3)CC2)cc1.
What is the InChIKey of N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide?
The InChIKey is HSKMEQNIEKCVFV-LJQANCHMSA-O. The full InChI is InChI=1S/C21H29N3O3/c1-16(2)21(25)22-15-19(20-5-4-14-27-20)24-12-10-23(11-13-24)17-6-8-18(26-3)9-7-17/h4-9,14,16,19H,10-13,15H2,1-3H3,(H,22,25)/p+1/t19-/m1/s1.
What are the key properties of N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide?
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide has a molecular weight of 372.49 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 7163086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).