2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine

C14H29N3O — CID 136926183

IUPAC2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CCC(OCC)C(C)C)NCC
InChIInChI=1S/C14H29N3O/c1-6-10-16-14(15-7-2)17-11-9-13(12(4)5)18-8-3/h6,12-13H,1,7-11H2,2-5H3,(H2,15,16,17)
InChIKeyCXRPKUWJHRZTCC-UHFFFAOYSA-N
MW255.41 g/mol
LogP2.18
Rot. Bonds9

About 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine

2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine (PubChem CID 136926183) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine
PubChem CID136926183
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CCC(OCC)C(C)C)NCC
InChIInChI=1S/C14H29N3O/c1-6-10-16-14(15-7-2)17-11-9-13(12(4)5)18-8-3/h6,12-13H,1,7-11H2,2-5H3,(H2,15,16,17)
InChIKeyCXRPKUWJHRZTCC-UHFFFAOYSA-N
XLogP2.18
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 52.18
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate
CID 111718420
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111717382
2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111717913
N-[2-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111717016
propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide
CID 136925787
2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine
CID 136926090
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111718386
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925989
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 111717090
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111718117
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111718809

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine?
The IUPAC name of 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine (CID 136926183) is 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine.
What is the SMILES notation for 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine?
The canonical SMILES for 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine is C=CCN/C(=N/CCC(OCC)C(C)C)NCC.
What is the InChIKey of 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine?
The InChIKey is CXRPKUWJHRZTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-6-10-16-14(15-7-2)17-11-9-13(12(4)5)18-8-3/h6,12-13H,1,7-11H2,2-5H3,(H2,15,16,17).
What are the key properties of 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine?
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine has a molecular weight of 255.41 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine is sourced from PubChem (CID 136926183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).