1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine

C12H23N3O — CID 111710335

IUPAC1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NCC(OC)C(C)(C)C
InChIInChI=1S/C12H23N3O/c1-7-8-14-11(13-5)15-9-10(16-6)12(2,3)4/h1,10H,8-9H2,2-6H3,(H2,13,14,15)
InChIKeyAKFIKMOSKKLFKB-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.85
Rot. Bonds4

About 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine

1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine (PubChem CID 111710335) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine
PubChem CID111710335
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NCC(OC)C(C)(C)C
InChIInChI=1S/C12H23N3O/c1-7-8-14-11(13-5)15-9-10(16-6)12(2,3)4/h1,10H,8-9H2,2-6H3,(H2,13,14,15)
InChIKeyAKFIKMOSKKLFKB-UHFFFAOYSA-N
XLogP0.85
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.85
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111711332
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine
CID 111834651
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111711079
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111990445
N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111709518
1-(3-ethoxypropyl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710006
1-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709781
1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111710367
methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111711118
3-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111710045
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709571
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111710809

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine?
The IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine (CID 111710335) is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine?
The canonical SMILES for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine is C#CCN/C(=N\C)NCC(OC)C(C)(C)C.
What is the InChIKey of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine?
The InChIKey is AKFIKMOSKKLFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-7-8-14-11(13-5)15-9-10(16-6)12(2,3)4/h1,10H,8-9H2,2-6H3,(H2,13,14,15).
What are the key properties of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine?
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine has a molecular weight of 225.34 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 111710335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).