1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide

C15H30IN3O — CID 111756809

IUPAC1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NC1CC(OCCCC)C1(C)C.I
InChIInChI=1S/C15H29N3O.HI/c1-6-8-10-19-13-11-12(15(13,3)4)18-14(16-5)17-9-7-2;/h7,12-13H,2,6,8-11H2,1,3-5H3,(H2,16,17,18);1H
InChIKeyABWHADCBQGQQHY-UHFFFAOYSA-N
MW395.33 g/mol
LogP2.94
Rot. Bonds7

About 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide

1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111756809) has the molecular formula C15H30IN3O and a molecular weight of 395.33 g/mol. Its IUPAC name is 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID111756809
Molecular FormulaC15H30IN3O
Molecular Weight395.33 g/mol
Exact Mass395.14
IUPAC Name1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NC1CC(OCCCC)C1(C)C.I
InChIInChI=1S/C15H29N3O.HI/c1-6-8-10-19-13-11-12(15(13,3)4)18-14(16-5)17-9-7-2;/h7,12-13H,2,6,8-11H2,1,3-5H3,(H2,16,17,18);1H
InChIKeyABWHADCBQGQQHY-UHFFFAOYSA-N
XLogP2.94
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 52.94
H-Bond Donors ≤ 52
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine
CID 111757560
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-butoxy-2,2-dimethylcyclobutyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 97056006
1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111756813
cis-(1R,3S)-3-butoxy-N,2,2-trimethylcyclobutan-1-amine
CID 95757330
1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine
CID 111823203
3-butoxy-N-(2-chloroprop-2-enyl)-2,2-dimethylcyclobutan-1-amine
CID 115906348
(2R)-1-[(3-butoxy-2,2-dimethylcyclobutyl)amino]propan-2-ol
CID 103922183
(2S)-2-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-3,3-dimethylbutanamide
CID 119819267
1-(3-butoxy-2,2-dimethylcyclobutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111756794
4-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)pentanamide
CID 120563993
(3S)-4-amino-N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylbutanamide
CID 100632174

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide (CID 111756809) is 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NC1CC(OCCCC)C1(C)C.I.
What is the InChIKey of 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is ABWHADCBQGQQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O.HI/c1-6-8-10-19-13-11-12(15(13,3)4)18-14(16-5)17-9-7-2;/h7,12-13H,2,6,8-11H2,1,3-5H3,(H2,16,17,18);1H.
What are the key properties of 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide?
1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 395.33 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111756809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).