1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine

C14H28N4 — CID 111029596

IUPAC1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCN1CCCCCC1
InChIInChI=1S/C14H28N4/c1-13(2)12-17-14(15)16-8-7-11-18-9-5-3-4-6-10-18/h1,3-12H2,2H3,(H3,15,16,17)
InChIKeyXVHNERDLKGMTSC-UHFFFAOYSA-N
MW252.41 g/mol
LogP1.73
Rot. Bonds6

About 1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine

1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 111029596) has the molecular formula C14H28N4 and a molecular weight of 252.41 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID111029596
Molecular FormulaC14H28N4
Molecular Weight252.41 g/mol
Exact Mass252.23
IUPAC Name1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCN1CCCCCC1
InChIInChI=1S/C14H28N4/c1-13(2)12-17-14(15)16-8-7-11-18-9-5-3-4-6-10-18/h1,3-12H2,2H3,(H3,15,16,17)
InChIKeyXVHNERDLKGMTSC-UHFFFAOYSA-N
XLogP1.73
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 51.73
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enyl)-1-(5-piperidin-1-ylpentyl)guanidine
CID 111809668
1-[2-(azepan-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111057045
2-(2-methylprop-2-enyl)-1-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111059920
1-[3-(azepan-1-yl)propyl]-2-methylguanidine
CID 110913648
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111057483
1-butyl-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111809695
2-(cyclobutylmethyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034788
1-butyl-2-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500452
2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide
CID 109394322
1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine
CID 111637998
2-(cyclohexylmethyl)-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 10589924
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111821915

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine (CID 111029596) is 1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCCCN1CCCCCC1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is XVHNERDLKGMTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4/c1-13(2)12-17-14(15)16-8-7-11-18-9-5-3-4-6-10-18/h1,3-12H2,2H3,(H3,15,16,17).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine?
1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 252.41 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111029596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).