1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine

C15H29N3O — CID 119161051

IUPAC1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NC1C2CCCOC2C1(C)C
InChIInChI=1S/C15H29N3O/c1-6-10(2)17-14(16-5)18-12-11-8-7-9-19-13(11)15(12,3)4/h10-13H,6-9H2,1-5H3,(H2,16,17,18)
InChIKeyPDHKTLNPNCHCMO-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.15
Rot. Bonds3

About 1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine

1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine (PubChem CID 119161051) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is 1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
PubChem CID119161051
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC Name1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NC1C2CCCOC2C1(C)C
InChIInChI=1S/C15H29N3O/c1-6-10(2)17-14(16-5)18-12-11-8-7-9-19-13(11)15(12,3)4/h10-13H,6-9H2,1-5H3,(H2,16,17,18)
InChIKeyPDHKTLNPNCHCMO-UHFFFAOYSA-N
XLogP2.15
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111755941
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 119145751
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111755990
1-cyclopentyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
CID 119145712
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 119145738
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 119145809
1-[1-(2,4-difluorophenyl)ethyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide
CID 119161415
1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide
CID 119145817
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119162909
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 119156705
1-cyclobutyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethylguanidine;hydroiodide
CID 119154557
(2R)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propan-1-ol
CID 114987247

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine (CID 119161051) is 1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine is CCC(C)N/C(=N\C)NC1C2CCCOC2C1(C)C.
What is the InChIKey of 1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine?
The InChIKey is PDHKTLNPNCHCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O/c1-6-10(2)17-14(16-5)18-12-11-8-7-9-19-13(11)15(12,3)4/h10-13H,6-9H2,1-5H3,(H2,16,17,18).
What are the key properties of 1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine?
1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine has a molecular weight of 267.42 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine is sourced from PubChem (CID 119161051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).