1-[2-(3-fluorophenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine

C24H33FN4O — CID 111395715

IUPAC1-[2-(3-fluorophenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCC1CCN(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C24H33FN4O/c1-26-24(27-13-10-19-4-3-5-22(25)16-19)28-17-20-11-14-29(15-12-20)18-21-6-8-23(30-2)9-7-21/h3-9,16,20H,10-15,17-18H2,1-2H3,(H2,26,27,28)
InChIKeyJVIWKKRAOKIAPM-UHFFFAOYSA-N
MW412.55 g/mol
LogP3.45
Rot. Bonds8

About 1-[2-(3-fluorophenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine

1-[2-(3-fluorophenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine (PubChem CID 111395715) has the molecular formula C24H33FN4O and a molecular weight of 412.55 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
PubChem CID111395715
Molecular FormulaC24H33FN4O
Molecular Weight412.55 g/mol
Exact Mass412.26
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCC1CCN(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C24H33FN4O/c1-26-24(27-13-10-19-4-3-5-22(25)16-19)28-17-20-11-14-29(15-12-20)18-21-6-8-23(30-2)9-7-21/h3-9,16,20H,10-15,17-18H2,1-2H3,(H2,26,27,28)
InChIKeyJVIWKKRAOKIAPM-UHFFFAOYSA-N
XLogP3.45
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(4-methoxyphenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111171444
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111396643
3-(3-fluorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]propanamide
CID 60599829
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111380148
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181693
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344965
1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 110964869
1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111945438
1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 110964868
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111969118
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111170893
1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395952

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine (CID 111395715) is 1-[2-(3-fluorophenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine is C/N=C(\NCCc1cccc(F)c1)NCC1CCN(Cc2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine?
The InChIKey is JVIWKKRAOKIAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O/c1-26-24(27-13-10-19-4-3-5-22(25)16-19)28-17-20-11-14-29(15-12-20)18-21-6-8-23(30-2)9-7-21/h3-9,16,20H,10-15,17-18H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine?
1-[2-(3-fluorophenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine has a molecular weight of 412.55 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111395715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).