2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine

C17H27N5 — CID 111805504

IUPAC2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/Cc1ccnc(N2CCCCCC2)c1
InChIInChI=1S/C17H27N5/c1-14(2)12-20-17(18)21-13-15-7-8-19-16(11-15)22-9-5-3-4-6-10-22/h7-8,11H,1,3-6,9-10,12-13H2,2H3,(H3,18,20,21)
InChIKeyGGAXEDMTOQOOEY-UHFFFAOYSA-N
MW301.44 g/mol
LogP2.44
Rot. Bonds5

About 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine (PubChem CID 111805504) has the molecular formula C17H27N5 and a molecular weight of 301.44 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine
PubChem CID111805504
Molecular FormulaC17H27N5
Molecular Weight301.44 g/mol
Exact Mass301.23
IUPAC Name2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/Cc1ccnc(N2CCCCCC2)c1
InChIInChI=1S/C17H27N5/c1-14(2)12-20-17(18)21-13-15-7-8-19-16(11-15)22-9-5-3-4-6-10-22/h7-8,11H,1,3-6,9-10,12-13H2,2H3,(H3,18,20,21)
InChIKeyGGAXEDMTOQOOEY-UHFFFAOYSA-N
XLogP2.44
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111061859
1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041199
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine
CID 111805522
1-(2-methylprop-2-enyl)-2-[(2-methyl-4-pyridinyl)methyl]guanidine
CID 122097165
1-(2-phenylethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041383
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111805488
1-cyclohexyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041376
1-(3-ethoxypropyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041409
1-(6-methylheptan-2-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041209
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041440
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111805477
1-(4-methoxyphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041181

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine (CID 111805504) is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(N)=N/Cc1ccnc(N2CCCCCC2)c1.
What is the InChIKey of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
The InChIKey is GGAXEDMTOQOOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5/c1-14(2)12-20-17(18)21-13-15-7-8-19-16(11-15)22-9-5-3-4-6-10-22/h7-8,11H,1,3-6,9-10,12-13H2,2H3,(H3,18,20,21).
What are the key properties of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine has a molecular weight of 301.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111805504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).