1-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine

C16H29N5O2 — CID 97056006

IUPAC1-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
SMILESCCCCO[C@@H]1C[C@H](N/C(=N/C)NCc2noc(C)n2)C1(C)C
InChIInChI=1S/C16H29N5O2/c1-6-7-8-22-13-9-12(16(13,3)4)20-15(17-5)18-10-14-19-11(2)23-21-14/h12-13H,6-10H2,1-5H3,(H2,17,18,20)/t12-,13+/m0/s1
InChIKeyPIUDIATZXIPMJU-QWHCGFSZSA-N
MW323.44 g/mol
LogP2.03
Rot. Bonds7

About 1-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine

1-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine (PubChem CID 97056006) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
PubChem CID97056006
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Name1-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
SMILESCCCCO[C@@H]1C[C@H](N/C(=N/C)NCc2noc(C)n2)C1(C)C
InChIInChI=1S/C16H29N5O2/c1-6-7-8-22-13-9-12(16(13,3)4)20-15(17-5)18-10-14-19-11(2)23-21-14/h12-13H,6-10H2,1-5H3,(H2,17,18,20)/t12-,13+/m0/s1
InChIKeyPIUDIATZXIPMJU-QWHCGFSZSA-N
XLogP2.03
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-butoxy-2,2-dimethylcyclobutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109431662
1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 98562532
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 84589960
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 75512874
1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine
CID 111757560
1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111756809
2,2-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methylpropoxy)cyclobutan-1-amine
CID 106391891
1-(3-ethoxypropyl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111601959
1-(2-ethoxyethyl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602227
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine
CID 111793775
1-(3-butoxy-2,2-dimethylcyclobutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111756794
1-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 97242116

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine (CID 97056006) is 1-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine is CCCCO[C@@H]1C[C@H](N/C(=N/C)NCc2noc(C)n2)C1(C)C.
What is the InChIKey of 1-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine?
The InChIKey is PIUDIATZXIPMJU-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-6-7-8-22-13-9-12(16(13,3)4)20-15(17-5)18-10-14-19-11(2)23-21-14/h12-13H,6-10H2,1-5H3,(H2,17,18,20)/t12-,13+/m0/s1.
What are the key properties of 1-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine?
1-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine has a molecular weight of 323.44 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine is sourced from PubChem (CID 97056006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).