1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine

C24H32FN3O3 — CID 111681816

IUPAC1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCC(C)Oc1cccc(F)c1)NCC1(c2ccc(OC)cc2)CCOCC1
InChIInChI=1S/C24H32FN3O3/c1-18(31-22-6-4-5-20(25)15-22)16-27-23(26-2)28-17-24(11-13-30-14-12-24)19-7-9-21(29-3)10-8-19/h4-10,15,18H,11-14,16-17H2,1-3H3,(H2,26,27,28)
InChIKeyAJKUKOACMWTAJG-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.52
Rot. Bonds8

About 1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine

1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine (PubChem CID 111681816) has the molecular formula C24H32FN3O3 and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
PubChem CID111681816
Molecular FormulaC24H32FN3O3
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCC(C)Oc1cccc(F)c1)NCC1(c2ccc(OC)cc2)CCOCC1
InChIInChI=1S/C24H32FN3O3/c1-18(31-22-6-4-5-20(25)15-22)16-27-23(26-2)28-17-24(11-13-30-14-12-24)19-7-9-21(29-3)10-8-19/h4-10,15,18H,11-14,16-17H2,1-3H3,(H2,26,27,28)
InChIKeyAJKUKOACMWTAJG-UHFFFAOYSA-N
XLogP3.52
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677397
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169363
1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111890909
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704557
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111357631
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249831
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111680931
1-hexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111161161
3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271519
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904
1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217680
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111639391

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine (CID 111681816) is 1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine is C/N=C(\NCC(C)Oc1cccc(F)c1)NCC1(c2ccc(OC)cc2)CCOCC1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine?
The InChIKey is AJKUKOACMWTAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O3/c1-18(31-22-6-4-5-20(25)15-22)16-27-23(26-2)28-17-24(11-13-30-14-12-24)19-7-9-21(29-3)10-8-19/h4-10,15,18H,11-14,16-17H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine?
1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine has a molecular weight of 429.54 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111681816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).