1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine

C16H34N4O2S — CID 109482667

IUPAC1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCNS(C)(=O)=O)NC(C)CCC1CCCCC1
InChIInChI=1S/C16H34N4O2S/c1-14(10-11-15-8-5-4-6-9-15)20-16(17-2)18-12-7-13-19-23(3,21)22/h14-15,19H,4-13H2,1-3H3,(H2,17,18,20)
InChIKeyFLXNULUIEVOXMH-UHFFFAOYSA-N
MW346.54 g/mol
LogP1.84
Rot. Bonds9

About 1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine

1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine (PubChem CID 109482667) has the molecular formula C16H34N4O2S and a molecular weight of 346.54 g/mol. Its IUPAC name is 1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
PubChem CID109482667
Molecular FormulaC16H34N4O2S
Molecular Weight346.54 g/mol
Exact Mass346.24
IUPAC Name1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCNS(C)(=O)=O)NC(C)CCC1CCCCC1
InChIInChI=1S/C16H34N4O2S/c1-14(10-11-15-8-5-4-6-9-15)20-16(17-2)18-12-7-13-19-23(3,21)22/h14-15,19H,4-13H2,1-3H3,(H2,17,18,20)
InChIKeyFLXNULUIEVOXMH-UHFFFAOYSA-N
XLogP1.84
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 51.84
H-Bond Donors ≤ 53
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-butan-2-yl-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 110944263
4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 109482722
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109482393
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109482483
1-butan-2-yl-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide
CID 110944229
1-cyclopentyl-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 110990818
1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 109482604
1-[4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 109482772
1-(4-cyclohexylbutan-2-yl)-2,3-dimethylguanidine;hydroiodide
CID 109482303
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 109482517
1-(4-cyclohexylbutan-2-yl)-3-cyclopropyl-2-methylguanidine
CID 109482315
1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111398312

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine?
The IUPAC name of 1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine (CID 109482667) is 1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine.
What is the SMILES notation for 1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine?
The canonical SMILES for 1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine is C/N=C(\NCCCNS(C)(=O)=O)NC(C)CCC1CCCCC1.
What is the InChIKey of 1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine?
The InChIKey is FLXNULUIEVOXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2S/c1-14(10-11-15-8-5-4-6-9-15)20-16(17-2)18-12-7-13-19-23(3,21)22/h14-15,19H,4-13H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine?
1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine has a molecular weight of 346.54 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine is sourced from PubChem (CID 109482667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).