1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine

C23H39N5O — CID 111322832

IUPAC1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCCCN1CCCC1
InChIInChI=1S/C23H39N5O/c1-3-24-23(25-13-10-16-27-14-6-7-15-27)26-19-21(28-17-8-9-18-28)20-11-4-5-12-22(20)29-2/h4-5,11-12,21H,3,6-10,13-19H2,1-2H3,(H2,24,25,26)
InChIKeyHSXQBPXGWJRGNY-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.87
Rot. Bonds10

About 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine

1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 111322832) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID111322832
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Name1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCCCN1CCCC1
InChIInChI=1S/C23H39N5O/c1-3-24-23(25-13-10-16-27-14-6-7-15-27)26-19-21(28-17-8-9-18-28)20-11-4-5-12-22(20)29-2/h4-5,11-12,21H,3,6-10,13-19H2,1-2H3,(H2,24,25,26)
InChIKeyHSXQBPXGWJRGNY-UHFFFAOYSA-N
XLogP2.87
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.87
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

N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111322846
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111322994
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111322301
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515859
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194557
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927473
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667723
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111323152
1-cyclopropyl-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110987955
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111765687
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111322926
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111291621

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine (CID 111322832) is 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine is CCN/C(=N\CC(c1ccccc1OC)N1CCCC1)NCCCN1CCCC1.
What is the InChIKey of 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is HSXQBPXGWJRGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-3-24-23(25-13-10-16-27-14-6-7-15-27)26-19-21(28-17-8-9-18-28)20-11-4-5-12-22(20)29-2/h4-5,11-12,21H,3,6-10,13-19H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine?
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 401.60 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111322832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).