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

C16H32N4S — CID 111528877

IUPAC1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESC/N=C(\NCCN1CCCCCC1)NC1CCC(SC)C1
InChIInChI=1S/C16H32N4S/c1-17-16(19-14-7-8-15(13-14)21-2)18-9-12-20-10-5-3-4-6-11-20/h14-15H,3-13H2,1-2H3,(H2,17,18,19)
InChIKeyMITJQFVFWRENDR-UHFFFAOYSA-N
MW312.53 g/mol
LogP2.31
Rot. Bonds5

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

1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111528877) has the molecular formula C16H32N4S and a molecular weight of 312.53 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111528877
Molecular FormulaC16H32N4S
Molecular Weight312.53 g/mol
Exact Mass312.23
IUPAC Name1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESC/N=C(\NCCN1CCCCCC1)NC1CCC(SC)C1
InChIInChI=1S/C16H32N4S/c1-17-16(19-14-7-8-15(13-14)21-2)18-9-12-20-10-5-3-4-6-11-20/h14-15H,3-13H2,1-2H3,(H2,17,18,19)
InChIKeyMITJQFVFWRENDR-UHFFFAOYSA-N
XLogP2.31
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 52.31
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-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine
CID 110990169
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528107
tert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111530406
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528160
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111982456
N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide
CID 111529367
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530711
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529215
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-methylsulfonylethyl)guanidine
CID 111528515
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111529295
1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528808
1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438423

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111528877) is 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine is C/N=C(\NCCN1CCCCCC1)NC1CCC(SC)C1.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is MITJQFVFWRENDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4S/c1-17-16(19-14-7-8-15(13-14)21-2)18-9-12-20-10-5-3-4-6-11-20/h14-15H,3-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 312.53 g/mol, XLogP of 2.31, 5 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-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111528877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).