1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine

C18H29N3O4S — CID 109462020

IUPAC1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
SMILESC/N=C(\NCC1(CS(C)(=O)=O)CC1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C18H29N3O4S/c1-19-17(20-13-18(8-9-18)14-26(3,22)23)21-15-6-4-7-16(12-15)25-11-5-10-24-2/h4,6-7,12H,5,8-11,13-14H2,1-3H3,(H2,19,20,21)
InChIKeyYEWPAVONVGQGNE-UHFFFAOYSA-N
MW383.51 g/mol
LogP1.91
Rot. Bonds10

About 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine (PubChem CID 109462020) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
PubChem CID109462020
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
SMILESC/N=C(\NCC1(CS(C)(=O)=O)CC1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C18H29N3O4S/c1-19-17(20-13-18(8-9-18)14-26(3,22)23)21-15-6-4-7-16(12-15)25-11-5-10-24-2/h4,6-7,12H,5,8-11,13-14H2,1-3H3,(H2,19,20,21)
InChIKeyYEWPAVONVGQGNE-UHFFFAOYSA-N
XLogP1.91
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109461702
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 109461577
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 109461742
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine
CID 109462046
1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109461484
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109461516
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109460765
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine (CID 109462020) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine is C/N=C(\NCC1(CS(C)(=O)=O)CC1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
The InChIKey is YEWPAVONVGQGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-19-17(20-13-18(8-9-18)14-26(3,22)23)21-15-6-4-7-16(12-15)25-11-5-10-24-2/h4,6-7,12H,5,8-11,13-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine?
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine has a molecular weight of 383.51 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine is sourced from PubChem (CID 109462020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).