2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine

C14H27N3O2 — CID 111644014

IUPAC2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC=C(C)C/N=C(\N)NCCCOCC1CCOCC1
InChIInChI=1S/C14H27N3O2/c1-12(2)10-17-14(15)16-6-3-7-19-11-13-4-8-18-9-5-13/h13H,1,3-11H2,2H3,(H3,15,16,17)
InChIKeyKYEUBOFILLTPBS-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.30
Rot. Bonds8

About 2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine

2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111644014) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111644014
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC=C(C)C/N=C(\N)NCCCOCC1CCOCC1
InChIInChI=1S/C14H27N3O2/c1-12(2)10-17-14(15)16-6-3-7-19-11-13-4-8-18-9-5-13/h13H,1,3-11H2,2H3,(H3,15,16,17)
InChIKeyKYEUBOFILLTPBS-UHFFFAOYSA-N
XLogP1.30
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111818538
2-(cyclobutylmethyl)-1-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111818632
4-[3-(oxan-4-ylmethoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673829
1-(2-butoxyethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644024
1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine
CID 111637998
1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111988326
2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111773344
3-amino-N-[3-(oxan-4-ylmethoxy)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119799999
1-(cyclooctylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642760
N,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111643542
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111355244
2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029234

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111644014) is 2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine is C=C(C)C/N=C(\N)NCCCOCC1CCOCC1.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is KYEUBOFILLTPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-12(2)10-17-14(15)16-6-3-7-19-11-13-4-8-18-9-5-13/h13H,1,3-11H2,2H3,(H3,15,16,17).
What are the key properties of 2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine?
2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 269.39 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111644014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).