1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine

C22H31N3O2S — CID 111704557

IUPAC1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(\NCC(C)c1ccsc1)NCC1(c2ccc(OC)cc2)CCOCC1
InChIInChI=1S/C22H31N3O2S/c1-17(18-8-13-28-15-18)14-24-21(23-2)25-16-22(9-11-27-12-10-22)19-4-6-20(26-3)7-5-19/h4-8,13,15,17H,9-12,14,16H2,1-3H3,(H2,23,24,25)
InChIKeyBNAHXBPHPFQJQV-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.77
Rot. Bonds7

About 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine

1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111704557) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111704557
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(\NCC(C)c1ccsc1)NCC1(c2ccc(OC)cc2)CCOCC1
InChIInChI=1S/C22H31N3O2S/c1-17(18-8-13-28-15-18)14-24-21(23-2)25-16-22(9-11-27-12-10-22)19-4-6-20(26-3)7-5-19/h4-8,13,15,17H,9-12,14,16H2,1-3H3,(H2,23,24,25)
InChIKeyBNAHXBPHPFQJQV-UHFFFAOYSA-N
XLogP3.77
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.77
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-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703298
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677397
1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111681816
1-hexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111161161
1-(3-ethoxy-4-methylpentyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111718575
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111081339
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169363
1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217680
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111007100
1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 110957179
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111309658
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine (CID 111704557) is 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine is C/N=C(\NCC(C)c1ccsc1)NCC1(c2ccc(OC)cc2)CCOCC1.
What is the InChIKey of 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is BNAHXBPHPFQJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-17(18-8-13-28-15-18)14-24-21(23-2)25-16-22(9-11-27-12-10-22)19-4-6-20(26-3)7-5-19/h4-8,13,15,17H,9-12,14,16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 401.58 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111704557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).