1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

C17H29N3OS — CID 111398265

IUPAC1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCCOC1CCCCC1)NCc1sccc1C
InChIInChI=1S/C17H29N3OS/c1-14-9-12-22-16(14)13-20-17(18-2)19-10-6-11-21-15-7-4-3-5-8-15/h9,12,15H,3-8,10-11,13H2,1-2H3,(H2,18,19,20)
InChIKeyRRTQRDNKRZTNKP-UHFFFAOYSA-N
MW323.51 g/mol
LogP3.46
Rot. Bonds7

About 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111398265) has the molecular formula C17H29N3OS and a molecular weight of 323.51 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111398265
Molecular FormulaC17H29N3OS
Molecular Weight323.51 g/mol
Exact Mass323.20
IUPAC Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCCOC1CCCCC1)NCc1sccc1C
InChIInChI=1S/C17H29N3OS/c1-14-9-12-22-16(14)13-20-17(18-2)19-10-6-11-21-15-7-4-3-5-8-15/h9,12,15H,3-8,10-11,13H2,1-2H3,(H2,18,19,20)
InChIKeyRRTQRDNKRZTNKP-UHFFFAOYSA-N
XLogP3.46
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-methoxypentyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893144
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111519096
1-(3-cyclopentyloxypropyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941394
1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 111787025
1-(5-cyclohexyloxypentyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763672
1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111398241
methyl 6-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111892368
methyl 7-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111892594
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111134639
1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111575540
N-cyclohexyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111892647
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111178790

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111398265) is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCCCOC1CCCCC1)NCc1sccc1C.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is RRTQRDNKRZTNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS/c1-14-9-12-22-16(14)13-20-17(18-2)19-10-6-11-21-15-7-4-3-5-8-15/h9,12,15H,3-8,10-11,13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 323.51 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111398265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).