1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine

C24H32N4O3 — CID 111880221

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NCc1ccc(OC)cc1OC
InChIInChI=1S/C24H32N4O3/c1-4-25-24(27-17-19-10-13-21(30-2)15-22(19)31-3)26-16-18-8-11-20(12-9-18)28-14-6-5-7-23(28)29/h8-13,15H,4-7,14,16-17H2,1-3H3,(H2,25,26,27)
InChIKeyBZUCLRJHEYHOAL-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.48
Rot. Bonds8

About 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine

1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111880221) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
PubChem CID111880221
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NCc1ccc(OC)cc1OC
InChIInChI=1S/C24H32N4O3/c1-4-25-24(27-17-19-10-13-21(30-2)15-22(19)31-3)26-16-18-8-11-20(12-9-18)28-14-6-5-7-23(28)29/h8-13,15H,4-7,14,16-17H2,1-3H3,(H2,25,26,27)
InChIKeyBZUCLRJHEYHOAL-UHFFFAOYSA-N
XLogP3.48
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.48
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-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368238
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412709
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111987144
2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111414011
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111213185
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111265222
1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413505
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555603
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111787575
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111757368
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412295
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111388969

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine (CID 111880221) is 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NCc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is BZUCLRJHEYHOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-4-25-24(27-17-19-10-13-21(30-2)15-22(19)31-3)26-16-18-8-11-20(12-9-18)28-14-6-5-7-23(28)29/h8-13,15H,4-7,14,16-17H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine?
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 424.55 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111880221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).