4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide

C21H28N4O4 — CID 111167107

IUPAC4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCCOc1ccc(OC)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H28N4O4/c1-22-21(23-10-4-16-28-18-8-6-17(27-2)7-9-18)25-13-11-24(12-14-25)20(26)19-5-3-15-29-19/h3,5-9,15H,4,10-14,16H2,1-2H3,(H,22,23)
InChIKeyKJJUURXDJCMCDV-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.09
Rot. Bonds7

About 4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide

4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 111167107) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID111167107
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCCOc1ccc(OC)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H28N4O4/c1-22-21(23-10-4-16-28-18-8-6-17(27-2)7-9-18)25-13-11-24(12-14-25)20(26)19-5-3-15-29-19/h3,5-9,15H,4,10-14,16H2,1-2H3,(H,22,23)
InChIKeyKJJUURXDJCMCDV-UHFFFAOYSA-N
XLogP2.09
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166886
4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide
CID 111167995
N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111166344
N-butyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166854
N-(3-cyclohexyloxypropyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111166877
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111166347
N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168861
4-(furan-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168092
N-[(2,4-dimethoxyphenyl)methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168095
4-(furan-2-carbonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168767
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168515

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide (CID 111167107) is 4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCCCOc1ccc(OC)cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is KJJUURXDJCMCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-22-21(23-10-4-16-28-18-8-6-17(27-2)7-9-18)25-13-11-24(12-14-25)20(26)19-5-3-15-29-19/h3,5-9,15H,4,10-14,16H2,1-2H3,(H,22,23).
What are the key properties of 4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide?
4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 400.48 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111167107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).