1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine

C15H30N4 — CID 110990169

IUPAC1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine
SMILESC/N=C(\NCCN1CCCCCC1)NC1CCCC1
InChIInChI=1S/C15H30N4/c1-16-15(18-14-8-4-5-9-14)17-10-13-19-11-6-2-3-7-12-19/h14H,2-13H2,1H3,(H2,16,17,18)
InChIKeyNAKWKTZEJQOKMZ-UHFFFAOYSA-N
MW266.43 g/mol
LogP1.97
Rot. Bonds4

About 1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine

1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine (PubChem CID 110990169) has the molecular formula C15H30N4 and a molecular weight of 266.43 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine
PubChem CID110990169
Molecular FormulaC15H30N4
Molecular Weight266.43 g/mol
Exact Mass266.25
IUPAC Name1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine
SMILESC/N=C(\NCCN1CCCCCC1)NC1CCCC1
InChIInChI=1S/C15H30N4/c1-16-15(18-14-8-4-5-9-14)17-10-13-19-11-6-2-3-7-12-19/h14H,2-13H2,1H3,(H2,16,17,18)
InChIKeyNAKWKTZEJQOKMZ-UHFFFAOYSA-N
XLogP1.97
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110957463
1-cyclohexyl-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 110957287
N-cyclohexyl-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111417036
1-cyclopentyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 110990160
1-cyclohexyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 110957964
1-cyclohexyl-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 110957289
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528877
1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142706
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111140754
ethyl 4-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329159
1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438423
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 109438913

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine (CID 110990169) is 1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine is C/N=C(\NCCN1CCCCCC1)NC1CCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine?
The InChIKey is NAKWKTZEJQOKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4/c1-16-15(18-14-8-4-5-9-14)17-10-13-19-11-6-2-3-7-12-19/h14H,2-13H2,1H3,(H2,16,17,18).
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine?
1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine has a molecular weight of 266.43 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine is sourced from PubChem (CID 110990169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).