1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine

C18H30N4O — CID 119158751

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1c(C)noc1C)NC1CCC2CCCC2C1
InChIInChI=1S/C18H30N4O/c1-12-17(13(2)23-22-12)9-10-20-18(19-3)21-16-8-7-14-5-4-6-15(14)11-16/h14-16H,4-11H2,1-3H3,(H2,19,20,21)
InChIKeyCKUTXJFEALSBOX-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.97
Rot. Bonds4

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine (PubChem CID 119158751) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
PubChem CID119158751
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1c(C)noc1C)NC1CCC2CCCC2C1
InChIInChI=1S/C18H30N4O/c1-12-17(13(2)23-22-12)9-10-20-18(19-3)21-16-8-7-14-5-4-6-15(14)11-16/h14-16H,4-11H2,1-3H3,(H2,19,20,21)
InChIKeyCKUTXJFEALSBOX-UHFFFAOYSA-N
XLogP2.97
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763506
1-(3-cyclohexyloxypropyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
CID 111768401
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111764588
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine
CID 109390590
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 78915034
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-cyclobutyl-2-methylguanidine
CID 119154322
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111768172
1-[3-(azepan-1-yl)propyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
CID 111765785
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111762902
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109431681
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111765644
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]cyclopentanecarboxamide
CID 110646241

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine (CID 119158751) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine is C/N=C(\NCCc1c(C)noc1C)NC1CCC2CCCC2C1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine?
The InChIKey is CKUTXJFEALSBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-12-17(13(2)23-22-12)9-10-20-18(19-3)21-16-8-7-14-5-4-6-15(14)11-16/h14-16H,4-11H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine has a molecular weight of 318.47 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 119158751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).