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

C25H34N4O3 — CID 111296715

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C25H34N4O3/c1-5-26-25(28(2)18-21-11-12-22(31-3)15-23(21)32-4)27-16-19-8-6-9-20(14-19)17-29-13-7-10-24(29)30/h6,8-9,11-12,14-15H,5,7,10,13,16-18H2,1-4H3,(H,26,27)
InChIKeyWIMWQCMQFHMMQC-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.42
Rot. Bonds9

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

1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111296715) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111296715
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C25H34N4O3/c1-5-26-25(28(2)18-21-11-12-22(31-3)15-23(21)32-4)27-16-19-8-6-9-20(14-19)17-29-13-7-10-24(29)30/h6,8-9,11-12,14-15H,5,7,10,13,16-18H2,1-4H3,(H,26,27)
InChIKeyWIMWQCMQFHMMQC-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
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-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111296713
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111272048
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111275092
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111271226
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111296260
1-benzyl-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110950462
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111181379
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109455269
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111250240
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111287039
1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111339715

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111296715) is 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)N(C)Cc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is WIMWQCMQFHMMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-5-26-25(28(2)18-21-11-12-22(31-3)15-23(21)32-4)27-16-19-8-6-9-20(14-19)17-29-13-7-10-24(29)30/h6,8-9,11-12,14-15H,5,7,10,13,16-18H2,1-4H3,(H,26,27).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 438.57 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111296715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).