1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

C24H34IN3O2S — CID 111677397

IUPAC1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Sc1ccccc1)NCC1(c2ccc(OC)cc2)CCOCC1.I
InChIInChI=1S/C24H33N3O2S.HI/c1-19(30-22-7-5-4-6-8-22)17-26-23(25-2)27-18-24(13-15-29-16-14-24)20-9-11-21(28-3)12-10-20;/h4-12,19H,13-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyKPAWYYLGZNLGHN-UHFFFAOYSA-N
MW555.53 g/mol
LogP4.71
Rot. Bonds8

About 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111677397) has the molecular formula C24H34IN3O2S and a molecular weight of 555.53 g/mol. Its IUPAC name is 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111677397
Molecular FormulaC24H34IN3O2S
Molecular Weight555.53 g/mol
Exact Mass555.14
IUPAC Name1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Sc1ccccc1)NCC1(c2ccc(OC)cc2)CCOCC1.I
InChIInChI=1S/C24H33N3O2S.HI/c1-19(30-22-7-5-4-6-8-22)17-26-23(25-2)27-18-24(13-15-29-16-14-24)20-9-11-21(28-3)12-10-20;/h4-12,19H,13-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyKPAWYYLGZNLGHN-UHFFFAOYSA-N
XLogP4.71
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.53
LogP ≤ 54.71
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217680
1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111681816
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704557
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-phenyl-2-phenylsulfanylacetamide
CID 60578416
1-(3-ethoxy-4-methylpentyl)-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111718575
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111007100
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111309658
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194003
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111081339
1-hexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111161161
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169363

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (CID 111677397) is 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)Sc1ccccc1)NCC1(c2ccc(OC)cc2)CCOCC1.I.
What is the InChIKey of 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is KPAWYYLGZNLGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S.HI/c1-19(30-22-7-5-4-6-8-22)17-26-23(25-2)27-18-24(13-15-29-16-14-24)20-9-11-21(28-3)12-10-20;/h4-12,19H,13-18H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 555.53 g/mol, XLogP of 4.71, 8 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-phenylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111677397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).