1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine

C24H33FN4O3 — CID 109388652

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCC(C)Oc1ccc(F)cc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C24H33FN4O3/c1-17(32-21-7-5-18(25)6-8-21)16-27-24(26-2)28-19-9-11-29(12-10-19)20-13-22(30-3)15-23(14-20)31-4/h5-8,13-15,17,19H,9-12,16H2,1-4H3,(H2,26,27,28)
InChIKeyKCBGIDGEPUNBKC-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.44
Rot. Bonds8

About 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (PubChem CID 109388652) has the molecular formula C24H33FN4O3 and a molecular weight of 444.55 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
PubChem CID109388652
Molecular FormulaC24H33FN4O3
Molecular Weight444.55 g/mol
Exact Mass444.25
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCC(C)Oc1ccc(F)cc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C24H33FN4O3/c1-17(32-21-7-5-18(25)6-8-21)16-27-24(26-2)28-19-9-11-29(12-10-19)20-13-22(30-3)15-23(14-20)31-4/h5-8,13-15,17,19H,9-12,16H2,1-4H3,(H2,26,27,28)
InChIKeyKCBGIDGEPUNBKC-UHFFFAOYSA-N
XLogP3.44
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 109387501
1-[2-(2,4-difluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine
CID 109388630
2-[4-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 111991657
1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111990968
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 109387548
1-(1-benzylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111495440
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111994279
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111678582
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine
CID 109387333
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109387065
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 109387057
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109387710

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (CID 109388652) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is C/N=C(\NCC(C)Oc1ccc(F)cc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The InChIKey is KCBGIDGEPUNBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O3/c1-17(32-21-7-5-18(25)6-8-21)16-27-24(26-2)28-19-9-11-29(12-10-19)20-13-22(30-3)15-23(14-20)31-4/h5-8,13-15,17,19H,9-12,16H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine has a molecular weight of 444.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 109388652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).