N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide

C17H27FN4O2 — CID 134111489

IUPACN'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide
SMILESCCOCCC/N=C(/Nc1cc(F)ccc1O)N1CCN(C)CC1
InChIInChI=1S/C17H27FN4O2/c1-3-24-12-4-7-19-17(22-10-8-21(2)9-11-22)20-15-13-14(18)5-6-16(15)23/h5-6,13,23H,3-4,7-12H2,1-2H3,(H,19,20)
InChIKeyXVCHPOKBUSOHSO-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.97
Rot. Bonds6

About N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide

N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide (PubChem CID 134111489) has the molecular formula C17H27FN4O2 and a molecular weight of 338.43 g/mol. Its IUPAC name is N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide
PubChem CID134111489
Molecular FormulaC17H27FN4O2
Molecular Weight338.43 g/mol
Exact Mass338.21
IUPAC NameN'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide
SMILESCCOCCC/N=C(/Nc1cc(F)ccc1O)N1CCN(C)CC1
InChIInChI=1S/C17H27FN4O2/c1-3-24-12-4-7-19-17(22-10-8-21(2)9-11-22)20-15-13-14(18)5-6-16(15)23/h5-6,13,23H,3-4,7-12H2,1-2H3,(H,19,20)
InChIKeyXVCHPOKBUSOHSO-UHFFFAOYSA-N
XLogP1.97
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,5-dimethylpiperazine-1-carboximidamide
CID 134111496
N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 134111495
N'-(3-ethoxypropyl)-N-(2-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide
CID 134091636
3-[[N-(3-ethoxypropyl)-C-(4-propylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
CID 50801160
N-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134091697
3-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid
CID 50800938
2-ethoxy-N-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 56826679
3-[[C-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-ethoxypropyl)carbonimidoyl]amino]benzoic acid
CID 50800977
3-[[N-(3-ethoxypropyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060169
N'-[(5-bromo-2-fluorophenyl)methyl]-N-(2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide
CID 134121772
N-amino-N'-(3-ethoxypropyl)-4-(2-methylpropyl)piperazine-1-carboximidamide
CID 104882583
3-amino-2-(3-ethoxypropyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 116513039

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide?
The IUPAC name of N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide (CID 134111489) is N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide?
The canonical SMILES for N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide is CCOCCC/N=C(/Nc1cc(F)ccc1O)N1CCN(C)CC1.
What is the InChIKey of N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide?
The InChIKey is XVCHPOKBUSOHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O2/c1-3-24-12-4-7-19-17(22-10-8-21(2)9-11-22)20-15-13-14(18)5-6-16(15)23/h5-6,13,23H,3-4,7-12H2,1-2H3,(H,19,20).
What are the key properties of N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide?
N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide has a molecular weight of 338.43 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-4-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 134111489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).