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

C23H30N4O3 — CID 111052501

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/Cc2ccc(CN3CCCC3=O)cc2)cc1OC
InChIInChI=1S/C23H30N4O3/c1-29-20-10-9-17(14-21(20)30-2)11-12-25-23(24)26-15-18-5-7-19(8-6-18)16-27-13-3-4-22(27)28/h5-10,14H,3-4,11-13,15-16H2,1-2H3,(H3,24,25,26)
InChIKeyIAKFWROYGCCFFG-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.47
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111052501) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111052501
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/Cc2ccc(CN3CCCC3=O)cc2)cc1OC
InChIInChI=1S/C23H30N4O3/c1-29-20-10-9-17(14-21(20)30-2)11-12-25-23(24)26-15-18-5-7-19(8-6-18)16-27-13-3-4-22(27)28/h5-10,14H,3-4,11-13,15-16H2,1-2H3,(H3,24,25,26)
InChIKeyIAKFWROYGCCFFG-UHFFFAOYSA-N
XLogP2.47
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.47
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propylguanidine
CID 111052483
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111087122
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 54731320
1-(3,4-dimethylphenyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052492
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 108891289
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024
2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine
CID 110917866
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111213185
1-cyclopropyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110917870
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
1-(4-methylphenyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052504

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111052501) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is COc1ccc(CCN/C(N)=N/Cc2ccc(CN3CCCC3=O)cc2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is IAKFWROYGCCFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-29-20-10-9-17(14-21(20)30-2)11-12-25-23(24)26-15-18-5-7-19(8-6-18)16-27-13-3-4-22(27)28/h5-10,14H,3-4,11-13,15-16H2,1-2H3,(H3,24,25,26).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 410.52 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111052501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).