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

C22H34N6O — CID 111346921

IUPAC1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCCCn1cccn1
InChIInChI=1S/C22H34N6O/c1-3-23-22(24-11-7-15-28-16-8-12-26-28)25-18-21(27-13-4-5-14-27)19-9-6-10-20(17-19)29-2/h6,8-10,12,16-17,21H,3-5,7,11,13-15,18H2,1-2H3,(H2,23,24,25)
InChIKeyIYEBESMXVXPWLG-UHFFFAOYSA-N
MW398.56 g/mol
LogP2.67
Rot. Bonds10

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

1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111346921) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111346921
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC Name1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCCCn1cccn1
InChIInChI=1S/C22H34N6O/c1-3-23-22(24-11-7-15-28-16-8-12-26-28)25-18-21(27-13-4-5-14-27)19-9-6-10-20(17-19)29-2/h6,8-10,12,16-17,21H,3-5,7,11,13-15,18H2,1-2H3,(H2,23,24,25)
InChIKeyIYEBESMXVXPWLG-UHFFFAOYSA-N
XLogP2.67
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111346933
1,3-diethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110924791
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111347041
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785446
1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111309974
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111346824
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111347348
ethyl 4-[[N-ethyl-N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]butanoate
CID 111347245
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187745
1-ethyl-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906406
1-cyclopentyl-3-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110991711
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111304936

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111346921) is 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCCCn1cccn1.
What is the InChIKey of 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is IYEBESMXVXPWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-3-23-22(24-11-7-15-28-16-8-12-26-28)25-18-21(27-13-4-5-14-27)19-9-6-10-20(17-19)29-2/h6,8-10,12,16-17,21H,3-5,7,11,13-15,18H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 398.56 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111346921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).