2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine

C17H29N5 — CID 111049192

IUPAC2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C17H29N5/c1-17(2,3)21-16(18)20-13-14-8-9-15(19-12-14)22-10-6-4-5-7-11-22/h8-9,12H,4-7,10-11,13H2,1-3H3,(H3,18,20,21)
InChIKeyWZWGIZQIIGMCAM-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.66
Rot. Bonds3

About 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine (PubChem CID 111049192) has the molecular formula C17H29N5 and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine.

Molecular Properties

Compound Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine
PubChem CID111049192
Molecular FormulaC17H29N5
Molecular Weight303.45 g/mol
Exact Mass303.24
IUPAC Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C17H29N5/c1-17(2,3)21-16(18)20-13-14-8-9-15(19-12-14)22-10-6-4-5-7-11-22/h8-9,12H,4-7,10-11,13H2,1-3H3,(H3,18,20,21)
InChIKeyWZWGIZQIIGMCAM-UHFFFAOYSA-N
XLogP2.66
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.66
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'}

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Related Compounds

1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041199
1-tert-butyl-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 119118388
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110964184
1-cyclohexyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111048820
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111049174
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111049173
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine
CID 111049228
N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048899
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111049216
1-(1-methoxypropan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111048901
1-(3-methoxyphenyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111048806

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine?
The IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine (CID 111049192) is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine.
What is the SMILES notation for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine?
The canonical SMILES for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine is CC(C)(C)N/C(N)=N/Cc1ccc(N2CCCCCC2)nc1.
What is the InChIKey of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine?
The InChIKey is WZWGIZQIIGMCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5/c1-17(2,3)21-16(18)20-13-14-8-9-15(19-12-14)22-10-6-4-5-7-11-22/h8-9,12H,4-7,10-11,13H2,1-3H3,(H3,18,20,21).
What are the key properties of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine?
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine has a molecular weight of 303.45 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine is sourced from PubChem (CID 111049192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).