1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine

C24H32N4O3 — CID 111380956

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(c2cccc(OC)c2)C1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H32N4O3/c1-3-25-24(26-11-9-18-7-8-22-23(13-18)31-17-30-22)27-15-19-10-12-28(16-19)20-5-4-6-21(14-20)29-2/h4-8,13-14,19H,3,9-12,15-17H2,1-2H3,(H2,25,26,27)
InChIKeyONTLCJLNOFIVRJ-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.05
Rot. Bonds8

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111380956) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111380956
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(c2cccc(OC)c2)C1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H32N4O3/c1-3-25-24(26-11-9-18-7-8-22-23(13-18)31-17-30-22)27-15-19-10-12-28(16-19)20-5-4-6-21(14-20)29-2/h4-8,13-14,19H,3,9-12,15-17H2,1-2H3,(H2,25,26,27)
InChIKeyONTLCJLNOFIVRJ-UHFFFAOYSA-N
XLogP3.05
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111396487
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111340741
1-(3-butoxypropyl)-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111239132
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111380131
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111393030
1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402389
N-[2-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927575
1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971133
1-butan-2-yl-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 110944522
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111380407
tert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886710
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111767557

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine (CID 111380956) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine is CCN/C(=N\CC1CCN(c2cccc(OC)c2)C1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is ONTLCJLNOFIVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-3-25-24(26-11-9-18-7-8-22-23(13-18)31-17-30-22)27-15-19-10-12-28(16-19)20-5-4-6-21(14-20)29-2/h4-8,13-14,19H,3,9-12,15-17H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 424.55 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111380956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).