1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

C18H35N5O — CID 111325404

IUPAC1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCCN1CCCCCC1
InChIInChI=1S/C18H35N5O/c1-2-19-18(21-16-17(24)23-14-7-8-15-23)20-10-9-13-22-11-5-3-4-6-12-22/h2-16H2,1H3,(H2,19,20,21)
InChIKeyWODVURTYWIOIAU-UHFFFAOYSA-N
MW337.51 g/mol
LogP1.43
Rot. Bonds7

About 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111325404) has the molecular formula C18H35N5O and a molecular weight of 337.51 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111325404
Molecular FormulaC18H35N5O
Molecular Weight337.51 g/mol
Exact Mass337.28
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCCN1CCCCCC1
InChIInChI=1S/C18H35N5O/c1-2-19-18(21-16-17(24)23-14-7-8-15-23)20-10-9-13-22-11-5-3-4-6-12-22/h2-16H2,1H3,(H2,19,20,21)
InChIKeyWODVURTYWIOIAU-UHFFFAOYSA-N
XLogP1.43
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 51.43
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-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111929473
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111324671
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide
CID 111128816
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929020
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111370313
1-ethyl-3-(4-methylsulfanylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111627205
1-ethyl-3-(5-methylhexyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111579811
1-ethyl-3-(2-methylsulfonylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929069
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 111325368
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 111325399
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929111
1-ethyl-3-(2-oxo-2-piperidin-1-ylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929192

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (CID 111325404) is 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is CCN/C(=N\CC(=O)N1CCCC1)NCCCN1CCCCCC1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is WODVURTYWIOIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O/c1-2-19-18(21-16-17(24)23-14-7-8-15-23)20-10-9-13-22-11-5-3-4-6-12-22/h2-16H2,1H3,(H2,19,20,21).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 337.51 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111325404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).