2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine

C20H34N4OS — CID 111785001

IUPAC2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCS(=O)c1ccccc1
InChIInChI=1S/C20H34N4OS/c1-2-21-20(22-13-10-17-24-15-8-3-4-9-16-24)23-14-18-26(25)19-11-6-5-7-12-19/h5-7,11-12H,2-4,8-10,13-18H2,1H3,(H2,21,22,23)
InChIKeyQDCRPRUBALBNDU-UHFFFAOYSA-N
MW378.59 g/mol
LogP2.62
Rot. Bonds9

About 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine

2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine (PubChem CID 111785001) has the molecular formula C20H34N4OS and a molecular weight of 378.59 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine
PubChem CID111785001
Molecular FormulaC20H34N4OS
Molecular Weight378.59 g/mol
Exact Mass378.25
IUPAC Name2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCS(=O)c1ccccc1
InChIInChI=1S/C20H34N4OS/c1-2-21-20(22-13-10-17-24-15-8-3-4-9-16-24)23-14-18-26(25)19-11-6-5-7-12-19/h5-7,11-12H,2-4,8-10,13-18H2,1H3,(H2,21,22,23)
InChIKeyQDCRPRUBALBNDU-UHFFFAOYSA-N
XLogP2.62
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111325160
1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769210
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
CID 111325516
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111787682
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 111779377
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111882583
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111373729
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111325143
methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111325366
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
1-ethyl-2-(5-piperidin-1-ylpentyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111781964

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine?
The IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine (CID 111785001) is 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine is CCN/C(=N\CCCN1CCCCCC1)NCCS(=O)c1ccccc1.
What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine?
The InChIKey is QDCRPRUBALBNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS/c1-2-21-20(22-13-10-17-24-15-8-3-4-9-16-24)23-14-18-26(25)19-11-6-5-7-12-19/h5-7,11-12H,2-4,8-10,13-18H2,1H3,(H2,21,22,23).
What are the key properties of 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine?
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine has a molecular weight of 378.59 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111785001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).