1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

C17H29N5 — CID 111192230

IUPAC1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)NCCN1CCCCCC1
InChIInChI=1S/C17H29N5/c1-18-17(20-11-9-16-8-4-5-10-19-16)21-12-15-22-13-6-2-3-7-14-22/h4-5,8,10H,2-3,6-7,9,11-15H2,1H3,(H2,18,20,21)
InChIKeyXSVSUJZEBLVDGE-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.67
Rot. Bonds6

About 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111192230) has the molecular formula C17H29N5 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111192230
Molecular FormulaC17H29N5
Molecular Weight303.45 g/mol
Exact Mass303.24
IUPAC Name1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)NCCN1CCCCCC1
InChIInChI=1S/C17H29N5/c1-18-17(20-11-9-16-8-4-5-10-19-16)21-12-15-22-13-6-2-3-7-14-22/h4-5,8,10H,2-3,6-7,9,11-15H2,1H3,(H2,18,20,21)
InChIKeyXSVSUJZEBLVDGE-UHFFFAOYSA-N
XLogP1.67
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.67
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

2-methyl-1-(5-piperidin-1-ylpentyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111782050
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194019
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193264
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194275
2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192249
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111497406
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192768
1-ethyl-2-(5-piperidin-1-ylpentyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111781964
2-methyl-1-(2-pyridin-2-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111194496
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111762389
1-cyclohexyl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 110957791
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111567073

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111192230) is 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is C/N=C(\NCCc1ccccn1)NCCN1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is XSVSUJZEBLVDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5/c1-18-17(20-11-9-16-8-4-5-10-19-16)21-12-15-22-13-6-2-3-7-14-22/h4-5,8,10H,2-3,6-7,9,11-15H2,1H3,(H2,18,20,21).
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 303.45 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111192230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).