1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine

C20H32N8 — CID 111700693

IUPAC1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C20H32N8/c1-3-18-26-25-16-28(18)13-10-22-20(21-2)24-15-17-8-9-19(23-14-17)27-11-6-4-5-7-12-27/h8-9,14,16H,3-7,10-13,15H2,1-2H3,(H2,21,22,24)
InChIKeyGBNKVNSJONKGST-UHFFFAOYSA-N
MW384.53 g/mol
LogP1.98
Rot. Bonds7

About 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine (PubChem CID 111700693) has the molecular formula C20H32N8 and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
PubChem CID111700693
Molecular FormulaC20H32N8
Molecular Weight384.53 g/mol
Exact Mass384.27
IUPAC Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C20H32N8/c1-3-18-26-25-16-28(18)13-10-22-20(21-2)24-15-17-8-9-19(23-14-17)27-11-6-4-5-7-12-27/h8-9,14,16H,3-7,10-13,15H2,1-2H3,(H2,21,22,24)
InChIKeyGBNKVNSJONKGST-UHFFFAOYSA-N
XLogP1.98
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine with MolForge

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Launch Full Analysis

Related Compounds

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111700685
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111699820
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111513257
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111701067
1-[(4-cyanophenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700381
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973167
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957951
1,2-dimethyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 110914853
2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111135667
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111512240
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125338
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946126

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine (CID 111700693) is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine is CCc1nncn1CCN/C(=N\C)NCc1ccc(N2CCCCCC2)nc1.
What is the InChIKey of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The InChIKey is GBNKVNSJONKGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N8/c1-3-18-26-25-16-28(18)13-10-22-20(21-2)24-15-17-8-9-19(23-14-17)27-11-6-4-5-7-12-27/h8-9,14,16H,3-7,10-13,15H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine has a molecular weight of 384.53 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111700693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).