N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,5-dimethylpiperazine-1-carboximidamide

C18H29FN4O2 — CID 134111496

IUPACN'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,5-dimethylpiperazine-1-carboximidamide
SMILESCCOCCC/N=C(/Nc1cc(F)ccc1O)N1CC(C)NC(C)C1
InChIInChI=1S/C18H29FN4O2/c1-4-25-9-5-8-20-18(23-11-13(2)21-14(3)12-23)22-16-10-15(19)6-7-17(16)24/h6-7,10,13-14,21,24H,4-5,8-9,11-12H2,1-3H3,(H,20,22)
InChIKeyOYZRTKHQWXNLDB-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.41
Rot. Bonds6

About N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,5-dimethylpiperazine-1-carboximidamide

N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,5-dimethylpiperazine-1-carboximidamide (PubChem CID 134111496) has the molecular formula C18H29FN4O2 and a molecular weight of 352.45 g/mol. Its IUPAC name is N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,5-dimethylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,5-dimethylpiperazine-1-carboximidamide
PubChem CID134111496
Molecular FormulaC18H29FN4O2
Molecular Weight352.45 g/mol
Exact Mass352.23
IUPAC NameN'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,5-dimethylpiperazine-1-carboximidamide
SMILESCCOCCC/N=C(/Nc1cc(F)ccc1O)N1CC(C)NC(C)C1
InChIInChI=1S/C18H29FN4O2/c1-4-25-9-5-8-20-18(23-11-13(2)21-14(3)12-23)22-16-10-15(19)6-7-17(16)24/h6-7,10,13-14,21,24H,4-5,8-9,11-12H2,1-3H3,(H,20,22)
InChIKeyOYZRTKHQWXNLDB-UHFFFAOYSA-N
XLogP2.41
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.41
H-Bond Donors ≤ 53
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)-4-methylpiperazine-1-carboximidamide
CID 134111489
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
N-(5-fluoro-2-hydroxyphenyl)-N'-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-1-carboximidamide
CID 134099675
N-(5-tert-butyl-2-hydroxyphenyl)-N'-cyclohexyl-3,5-dimethylpiperazine-1-carboximidamide
CID 134099665
N-amino-N'-(3-ethoxypropyl)-3-methylpyrrolidine-1-carboximidamide
CID 104884380
3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine
CID 116514002
2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124614028
1-cycloheptyl-2-(3-ethoxypropyl)-3-(2-hydroxyphenyl)guanidine
CID 134091630
N-amino-N'-(3-ethoxypropyl)-3-phenylpyrrolidine-1-carboximidamide
CID 116513545
3-amino-2-(3-ethoxypropyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 116513039
1-(5-fluoro-2-hydroxyphenyl)-2-(2-hydroxyethyl)-3-(2-methylcyclohexyl)guanidine
CID 134099583

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,5-dimethylpiperazine-1-carboximidamide?
The IUPAC name of N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,5-dimethylpiperazine-1-carboximidamide (CID 134111496) is N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,5-dimethylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,5-dimethylpiperazine-1-carboximidamide?
The canonical SMILES for N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,5-dimethylpiperazine-1-carboximidamide is CCOCCC/N=C(/Nc1cc(F)ccc1O)N1CC(C)NC(C)C1.
What is the InChIKey of N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,5-dimethylpiperazine-1-carboximidamide?
The InChIKey is OYZRTKHQWXNLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O2/c1-4-25-9-5-8-20-18(23-11-13(2)21-14(3)12-23)22-16-10-15(19)6-7-17(16)24/h6-7,10,13-14,21,24H,4-5,8-9,11-12H2,1-3H3,(H,20,22).
What are the key properties of N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,5-dimethylpiperazine-1-carboximidamide?
N'-(3-ethoxypropyl)-N-(5-fluoro-2-hydroxyphenyl)-3,5-dimethylpiperazine-1-carboximidamide has a molecular weight of 352.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 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)-3,5-dimethylpiperazine-1-carboximidamide is sourced from PubChem (CID 134111496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).