1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine

C21H32N4O3S — CID 109438833

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCCN2C(=O)COc3ccccc32)C1
InChIInChI=1S/C21H32N4O3S/c1-3-29(27)17-9-6-8-16(14-17)24-21(22-2)23-12-7-13-25-18-10-4-5-11-19(18)28-15-20(25)26/h4-5,10-11,16-17H,3,6-9,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyFPMNTDCBQMDPKY-UHFFFAOYSA-N
MW420.58 g/mol
LogP2.05
Rot. Bonds7

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine (PubChem CID 109438833) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
PubChem CID109438833
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCCN2C(=O)COc3ccccc32)C1
InChIInChI=1S/C21H32N4O3S/c1-3-29(27)17-9-6-8-16(14-17)24-21(22-2)23-12-7-13-25-18-10-4-5-11-19(18)28-15-20(25)26/h4-5,10-11,16-17H,3,6-9,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyFPMNTDCBQMDPKY-UHFFFAOYSA-N
XLogP2.05
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 109439142
1-hexyl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772634
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438213
1-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111773982
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111776470
1-(2-methoxyethyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111770494
1-heptan-2-yl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111773144
1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437723
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437567
1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111771248
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109441153
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 109441190

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine (CID 109438833) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCCCN2C(=O)COc3ccccc32)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The InChIKey is FPMNTDCBQMDPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-3-29(27)17-9-6-8-16(14-17)24-21(22-2)23-12-7-13-25-18-10-4-5-11-19(18)28-15-20(25)26/h4-5,10-11,16-17H,3,6-9,12-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine has a molecular weight of 420.58 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine is sourced from PubChem (CID 109438833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).