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

C21H41N5O — CID 111147954

IUPAC2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCCCCC1)NCCCN1CCCC1=O
InChIInChI=1S/C21H41N5O/c1-4-22-21(23-12-10-16-26-15-9-11-20(26)27)24-17-19(18(2)3)25-13-7-5-6-8-14-25/h18-19H,4-17H2,1-3H3,(H2,22,23,24)
InChIKeyWSUGTVGOWZHMTP-UHFFFAOYSA-N
MW379.59 g/mol
LogP2.45
Rot. Bonds9

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

2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111147954) has the molecular formula C21H41N5O and a molecular weight of 379.59 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
PubChem CID111147954
Molecular FormulaC21H41N5O
Molecular Weight379.59 g/mol
Exact Mass379.33
IUPAC Name2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCCCCC1)NCCCN1CCCC1=O
InChIInChI=1S/C21H41N5O/c1-4-22-21(23-12-10-16-26-15-9-11-20(26)27)24-17-19(18(2)3)25-13-7-5-6-8-14-25/h18-19H,4-17H2,1-3H3,(H2,22,23,24)
InChIKeyWSUGTVGOWZHMTP-UHFFFAOYSA-N
XLogP2.45
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 52.45
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-methylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111179205
1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111148026
1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147598
2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147229
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326888
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012123
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146899
1-ethyl-3-(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 110978181
1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146507
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348022
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704359
1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147713

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The IUPAC name of 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111147954) is 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The canonical SMILES for 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\CC(C(C)C)N1CCCCCC1)NCCCN1CCCC1=O.
What is the InChIKey of 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The InChIKey is WSUGTVGOWZHMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O/c1-4-22-21(23-12-10-16-26-15-9-11-20(26)27)24-17-19(18(2)3)25-13-7-5-6-8-14-25/h18-19H,4-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 379.59 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111147954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).