2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine

C21H41N5O — CID 111324482

IUPAC2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCC(CC)N1CCCC1=O
InChIInChI=1S/C21H41N5O/c1-3-19(26-18-9-11-20(26)27)12-14-24-21(22-4-2)23-13-10-17-25-15-7-5-6-8-16-25/h19H,3-18H2,1-2H3,(H2,22,23,24)
InChIKeyHIPOSWZCNGEGCY-UHFFFAOYSA-N
MW379.59 g/mol
LogP2.60
Rot. Bonds10

About 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine

2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine (PubChem CID 111324482) has the molecular formula C21H41N5O and a molecular weight of 379.59 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
PubChem CID111324482
Molecular FormulaC21H41N5O
Molecular Weight379.59 g/mol
Exact Mass379.33
IUPAC Name2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCC(CC)N1CCCC1=O
InChIInChI=1S/C21H41N5O/c1-3-19(26-18-9-11-20(26)27)12-14-24-21(22-4-2)23-13-10-17-25-15-7-5-6-8-16-25/h19H,3-18H2,1-2H3,(H2,22,23,24)
InChIKeyHIPOSWZCNGEGCY-UHFFFAOYSA-N
XLogP2.60
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 52.60
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

1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111371258
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111398031
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 109469071
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111175538
1-ethyl-3-(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 110978181
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019276
1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111360505
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 111324711
1-cyclohexyl-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 110958793
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 109417201
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373498

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine (CID 111324482) is 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine.
What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine is CCN/C(=N\CCCN1CCCCCC1)NCCC(CC)N1CCCC1=O.
What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The InChIKey is HIPOSWZCNGEGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O/c1-3-19(26-18-9-11-20(26)27)12-14-24-21(22-4-2)23-13-10-17-25-15-7-5-6-8-16-25/h19H,3-18H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine has a molecular weight of 379.59 g/mol, XLogP of 2.60, 10 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-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine is sourced from PubChem (CID 111324482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).