1-[3-(azepan-1-yl)propyl]-2-methylguanidine

C11H24N4 — CID 110913648

IUPAC1-[3-(azepan-1-yl)propyl]-2-methylguanidine
SMILESC/N=C(\N)NCCCN1CCCCCC1
InChIInChI=1S/C11H24N4/c1-13-11(12)14-7-6-10-15-8-4-2-3-5-9-15/h2-10H2,1H3,(H3,12,13,14)
InChIKeyZMCSXOUXTBOPDS-UHFFFAOYSA-N
MW212.34 g/mol
LogP0.79
Rot. Bonds4

About 1-[3-(azepan-1-yl)propyl]-2-methylguanidine

1-[3-(azepan-1-yl)propyl]-2-methylguanidine (PubChem CID 110913648) has the molecular formula C11H24N4 and a molecular weight of 212.34 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-2-methylguanidine
PubChem CID110913648
Molecular FormulaC11H24N4
Molecular Weight212.34 g/mol
Exact Mass212.20
IUPAC Name1-[3-(azepan-1-yl)propyl]-2-methylguanidine
SMILESC/N=C(\N)NCCCN1CCCCCC1
InChIInChI=1S/C11H24N4/c1-13-11(12)14-7-6-10-15-8-4-2-3-5-9-15/h2-10H2,1H3,(H3,12,13,14)
InChIKeyZMCSXOUXTBOPDS-UHFFFAOYSA-N
XLogP0.79
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 50.79
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'}

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Related Compounds

1-[3-(azepan-1-yl)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111029596
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 51131455
2-methyl-1-pentyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111129806
2-(2-methylprop-2-enyl)-1-(5-piperidin-1-ylpentyl)guanidine
CID 111809668
1-butyl-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111809695
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111784975
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-2-methylguanidine
CID 124841464
2-(cyclobutylmethyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034788
1-butyl-2-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500452
2-(3-piperidin-1-ylpropylamino)guanidine
CID 91228710
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111325263
1-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111324730

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methylguanidine (CID 110913648) is 1-[3-(azepan-1-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-2-methylguanidine is C/N=C(\N)NCCCN1CCCCCC1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-2-methylguanidine?
The InChIKey is ZMCSXOUXTBOPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N4/c1-13-11(12)14-7-6-10-15-8-4-2-3-5-9-15/h2-10H2,1H3,(H3,12,13,14).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-2-methylguanidine?
1-[3-(azepan-1-yl)propyl]-2-methylguanidine has a molecular weight of 212.34 g/mol, XLogP of 0.79, 4 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-methylguanidine is sourced from PubChem (CID 110913648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).