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

C24H34N4O2 — CID 111340741

IUPAC1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(c2cccc(OC)c2)C1)NCCc1ccccc1OC
InChIInChI=1S/C24H34N4O2/c1-4-25-24(26-14-12-20-8-5-6-11-23(20)30-3)27-17-19-13-15-28(18-19)21-9-7-10-22(16-21)29-2/h5-11,16,19H,4,12-15,17-18H2,1-3H3,(H2,25,26,27)
InChIKeyCTVXMRSHGIIUIV-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.33
Rot. Bonds9

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

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111340741) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111340741
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(c2cccc(OC)c2)C1)NCCc1ccccc1OC
InChIInChI=1S/C24H34N4O2/c1-4-25-24(26-14-12-20-8-5-6-11-23(20)30-3)27-17-19-13-15-28(18-19)21-9-7-10-22(16-21)29-2/h5-11,16,19H,4,12-15,17-18H2,1-3H3,(H2,25,26,27)
InChIKeyCTVXMRSHGIIUIV-UHFFFAOYSA-N
XLogP3.33
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111388968
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111215988
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111396487
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111380956
1-(3-butoxypropyl)-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111239132
N-[2-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927575
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
1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971133
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111766072
1-butan-2-yl-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 110944522
tert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886710

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine (CID 111340741) is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine is CCN/C(=N\CC1CCN(c2cccc(OC)c2)C1)NCCc1ccccc1OC.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is CTVXMRSHGIIUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-4-25-24(26-14-12-20-8-5-6-11-23(20)30-3)27-17-19-13-15-28(18-19)21-9-7-10-22(16-21)29-2/h5-11,16,19H,4,12-15,17-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine?
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 410.56 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111340741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).