3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine

C18H35N3O — CID 109497838

IUPAC3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C18H35N3O/c1-7-8-9-12-21(6)17(19-5)20-14-15-11-10-13-22-16(15)18(2,3)4/h7,15-16H,1,8-14H2,2-6H3,(H,19,20)
InChIKeyFBBYEAFWTFRVLK-UHFFFAOYSA-N
MW309.50 g/mol
LogP3.30
Rot. Bonds6

About 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine

3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109497838) has the molecular formula C18H35N3O and a molecular weight of 309.50 g/mol. Its IUPAC name is 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109497838
Molecular FormulaC18H35N3O
Molecular Weight309.50 g/mol
Exact Mass309.28
IUPAC Name3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C18H35N3O/c1-7-8-9-12-21(6)17(19-5)20-14-15-11-10-13-22-16(15)18(2,3)4/h7,15-16H,1,8-14H2,2-6H3,(H,19,20)
InChIKeyFBBYEAFWTFRVLK-UHFFFAOYSA-N
XLogP3.30
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-pent-4-enylguanidine
CID 109497344
3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386481
3-[2-(dimethylamino)-2-methylpropyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499408
1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109498685
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111623604
1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine
CID 111428538
3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499166
1-butyl-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111160275
1,2-dimethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1-pent-4-enylguanidine
CID 109496278
1-hept-6-enyl-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 109483656
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111623616
1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111623010

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine (CID 109497838) is 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is FBBYEAFWTFRVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O/c1-7-8-9-12-21(6)17(19-5)20-14-15-11-10-13-22-16(15)18(2,3)4/h7,15-16H,1,8-14H2,2-6H3,(H,19,20).
What are the key properties of 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 309.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109497838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).