1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine

C18H32N6O — CID 111348128

IUPAC1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCCn1cccn1
InChIInChI=1S/C18H32N6O/c1-2-19-18(21-11-7-15-24-16-8-12-22-24)20-10-6-14-23-13-5-3-4-9-17(23)25/h8,12,16H,2-7,9-11,13-15H2,1H3,(H2,19,20,21)
InChIKeySTMPLIQSPIYHLU-UHFFFAOYSA-N
MW348.50 g/mol
LogP1.62
Rot. Bonds9

About 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine

1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111348128) has the molecular formula C18H32N6O and a molecular weight of 348.50 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111348128
Molecular FormulaC18H32N6O
Molecular Weight348.50 g/mol
Exact Mass348.26
IUPAC Name1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCCn1cccn1
InChIInChI=1S/C18H32N6O/c1-2-19-18(21-11-7-15-24-16-8-12-22-24)20-10-6-14-23-13-5-3-4-9-17(23)25/h8,12,16H,2-7,9-11,13-15H2,1H3,(H2,19,20,21)
InChIKeySTMPLIQSPIYHLU-UHFFFAOYSA-N
XLogP1.62
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-(2-piperidin-1-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111415997
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111348658
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111347609
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903945
1-(3-ethoxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111225025
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970083
1-ethyl-3-[4-(N-methylanilino)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348209
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348022
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348113
1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111601749
1-(4-ethoxybutyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347811
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111838631

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111348128) is 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\CCCN1CCCCCC1=O)NCCCn1cccn1.
What is the InChIKey of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is STMPLIQSPIYHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O/c1-2-19-18(21-11-7-15-24-16-8-12-22-24)20-10-6-14-23-13-5-3-4-9-17(23)25/h8,12,16H,2-7,9-11,13-15H2,1H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 348.50 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111348128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).