1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

C24H39N5O — CID 111326888

IUPAC1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCCN1CCCCCC1=O
InChIInChI=1S/C24H39N5O/c1-2-25-24(26-15-11-19-29-18-8-4-7-14-23(29)30)27-20-22(28-16-9-10-17-28)21-12-5-3-6-13-21/h3,5-6,12-13,22H,2,4,7-11,14-20H2,1H3,(H2,25,26,27)
InChIKeyBBKKLFQOZMCZKH-UHFFFAOYSA-N
MW413.61 g/mol
LogP3.17
Rot. Bonds9

About 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111326888) has the molecular formula C24H39N5O and a molecular weight of 413.61 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111326888
Molecular FormulaC24H39N5O
Molecular Weight413.61 g/mol
Exact Mass413.32
IUPAC Name1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCCN1CCCCCC1=O
InChIInChI=1S/C24H39N5O/c1-2-25-24(26-15-11-19-29-18-8-4-7-14-23(29)30)27-20-22(28-16-9-10-17-28)21-12-5-3-6-13-21/h3,5-6,12-13,22H,2,4,7-11,14-20H2,1H3,(H2,25,26,27)
InChIKeyBBKKLFQOZMCZKH-UHFFFAOYSA-N
XLogP3.17
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.17
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-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111292205
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012123
1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147598
1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146507
1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111284854
1-ethyl-2-(2-methylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111179205
2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147954
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146850
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325901
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326074
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111278610

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (CID 111326888) is 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is CCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCCN1CCCCCC1=O.
What is the InChIKey of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is BBKKLFQOZMCZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O/c1-2-25-24(26-15-11-19-29-18-8-4-7-14-23(29)30)27-20-22(28-16-9-10-17-28)21-12-5-3-6-13-21/h3,5-6,12-13,22H,2,4,7-11,14-20H2,1H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 413.61 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111326888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).