1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine

C23H40N4O3 — CID 111246283

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCCN1CCOC)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C23H40N4O3/c1-5-24-23(26-18-20-9-8-14-27(20)15-16-28-4)25-13-12-19-10-11-21(29-6-2)22(17-19)30-7-3/h10-11,17,20H,5-9,12-16,18H2,1-4H3,(H2,24,25,26)
InChIKeyBVXYPVPSSSLKAV-UHFFFAOYSA-N
MW420.60 g/mol
LogP2.69
Rot. Bonds13

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine (PubChem CID 111246283) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
PubChem CID111246283
Molecular FormulaC23H40N4O3
Molecular Weight420.60 g/mol
Exact Mass420.31
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCCN1CCOC)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C23H40N4O3/c1-5-24-23(26-18-20-9-8-14-27(20)15-16-28-4)25-13-12-19-10-11-21(29-6-2)22(17-19)30-7-3/h10-11,17,20H,5-9,12-16,18H2,1-4H3,(H2,24,25,26)
InChIKeyBVXYPVPSSSLKAV-UHFFFAOYSA-N
XLogP2.69
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 52.69
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111214164
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388861
3-[2-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633765
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 110941788
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349898
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111410321
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111354746
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111575823
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974344
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111568248
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415934
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111245875

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine (CID 111246283) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine is CCN/C(=N\CC1CCCN1CCOC)NCCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
The InChIKey is BVXYPVPSSSLKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3/c1-5-24-23(26-18-20-9-8-14-27(20)15-16-28-4)25-13-12-19-10-11-21(29-6-2)22(17-19)30-7-3/h10-11,17,20H,5-9,12-16,18H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine has a molecular weight of 420.60 g/mol, XLogP of 2.69, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine is sourced from PubChem (CID 111246283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).