2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C26H35N7 — CID 111852020

IUPAC2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C26H35N7/c1-2-27-26(30-20-23-10-5-6-11-24(23)21-33-17-9-14-31-33)29-19-22-12-13-25(28-18-22)32-15-7-3-4-8-16-32/h5-6,9-14,17-18H,2-4,7-8,15-16,19-21H2,1H3,(H2,27,29,30)
InChIKeyWPOCYRMXIUIIHW-UHFFFAOYSA-N
MW445.62 g/mol
LogP3.96
Rot. Bonds8

About 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111852020) has the molecular formula C26H35N7 and a molecular weight of 445.62 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111852020
Molecular FormulaC26H35N7
Molecular Weight445.62 g/mol
Exact Mass445.30
IUPAC Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C26H35N7/c1-2-27-26(30-20-23-10-5-6-11-24(23)21-33-17-9-14-31-33)29-19-22-12-13-25(28-18-22)32-15-7-3-4-8-16-32/h5-6,9-14,17-18H,2-4,7-8,15-16,19-21H2,1H3,(H2,27,29,30)
InChIKeyWPOCYRMXIUIIHW-UHFFFAOYSA-N
XLogP3.96
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.62
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111265923
1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852246
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide
CID 110952121
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111217326
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111233519
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851774
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110964184
1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416884
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111845993
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894124

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111852020) is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCc1ccccc1Cn1cccn1.
What is the InChIKey of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is WPOCYRMXIUIIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7/c1-2-27-26(30-20-23-10-5-6-11-24(23)21-33-17-9-14-31-33)29-19-22-12-13-25(28-18-22)32-15-7-3-4-8-16-32/h5-6,9-14,17-18H,2-4,7-8,15-16,19-21H2,1H3,(H2,27,29,30).
What are the key properties of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 445.62 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111852020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).