3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine

C12H23N3O — CID 109382140

IUPAC3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine
SMILESC=CC/N=C(\NCC)N(C)CC1CCOC1
InChIInChI=1S/C12H23N3O/c1-4-7-14-12(13-5-2)15(3)9-11-6-8-16-10-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)
InChIKeyOGPNHFCNPZPHSZ-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.11
Rot. Bonds5

About 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine (PubChem CID 109382140) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine
PubChem CID109382140
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine
SMILESC=CC/N=C(\NCC)N(C)CC1CCOC1
InChIInChI=1S/C12H23N3O/c1-4-7-14-12(13-5-2)15(3)9-11-6-8-16-10-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)
InChIKeyOGPNHFCNPZPHSZ-UHFFFAOYSA-N
XLogP1.11
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Ethyl-2-(3-fluoropropyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384070
3-(3-Fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384465
1-(3-Ethoxypropyl)-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine
CID 54738851
1-(3-ethoxypropyl)-2-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine
CID 95293371
1-(3-ethoxypropyl)-2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]-3-prop-2-enylguanidine
CID 95293372
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109381419
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine
CID 109381420
3-(3,3-Dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381476
2,3-Diethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382031
2,3-Diethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382032
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine;hydroiodide
CID 109382139
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide
CID 109382145

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine?
The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine (CID 109382140) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine is C=CC/N=C(\NCC)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine?
The InChIKey is OGPNHFCNPZPHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-4-7-14-12(13-5-2)15(3)9-11-6-8-16-10-11/h4,11H,1,5-10H2,2-3H3,(H,13,14).
What are the key properties of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine?
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine has a molecular weight of 225.34 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine is sourced from PubChem (CID 109382140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).