1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

C24H32N4O3 — CID 111413906

IUPAC1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCCOc1ccc(CN/C(=N/C)NCc2ccc(N3CCCC3=O)cc2)cc1OC
InChIInChI=1S/C24H32N4O3/c1-4-14-31-21-12-9-19(15-22(21)30-3)17-27-24(25-2)26-16-18-7-10-20(11-8-18)28-13-5-6-23(28)29/h7-12,15H,4-6,13-14,16-17H2,1-3H3,(H2,25,26,27)
InChIKeyNPIRADJAOUJTLH-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.48
Rot. Bonds9

About 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111413906) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID111413906
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCCOc1ccc(CN/C(=N/C)NCc2ccc(N3CCCC3=O)cc2)cc1OC
InChIInChI=1S/C24H32N4O3/c1-4-14-31-21-12-9-19(15-22(21)30-3)17-27-24(25-2)26-16-18-7-10-20(11-8-18)28-13-5-6-23(28)29/h7-12,15H,4-6,13-14,16-17H2,1-3H3,(H2,25,26,27)
InChIKeyNPIRADJAOUJTLH-UHFFFAOYSA-N
XLogP3.48
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111201809
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412295
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111214270
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412904
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 46486165
1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110952136
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413462
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412906
1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111232993
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-(2-oxopyrrolidin-1-yl)-N-propylbenzamide
CID 55332539
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111339037

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111413906) is 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is CCCOc1ccc(CN/C(=N/C)NCc2ccc(N3CCCC3=O)cc2)cc1OC.
What is the InChIKey of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is NPIRADJAOUJTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-4-14-31-21-12-9-19(15-22(21)30-3)17-27-24(25-2)26-16-18-7-10-20(11-8-18)28-13-5-6-23(28)29/h7-12,15H,4-6,13-14,16-17H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 424.55 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111413906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).