1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine

C23H32N4O2 — CID 111296791

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(c2ccccc2)C1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C23H32N4O2/c1-24-23(26(2)17-19-10-11-21(28-3)14-22(19)29-4)25-15-18-12-13-27(16-18)20-8-6-5-7-9-20/h5-11,14,18H,12-13,15-17H2,1-4H3,(H,24,25)
InChIKeyCVAGAYBCDNBEKZ-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.24
Rot. Bonds7

About 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine

1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111296791) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111296791
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(c2ccccc2)C1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C23H32N4O2/c1-24-23(26(2)17-19-10-11-21(28-3)14-22(19)29-4)25-15-18-12-13-27(16-18)20-8-6-5-7-9-20/h5-11,14,18H,12-13,15-17H2,1-4H3,(H,24,25)
InChIKeyCVAGAYBCDNBEKZ-UHFFFAOYSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.24
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-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111296926
1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine
CID 110951116
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111296608
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111287100
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111297381
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111241498
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111288233
1-[(4-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271318
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 111296030
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299264
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111305606
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424588

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (CID 111296791) is 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is C/N=C(\NCC1CCN(c2ccccc2)C1)N(C)Cc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is CVAGAYBCDNBEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-24-23(26(2)17-19-10-11-21(28-3)14-22(19)29-4)25-15-18-12-13-27(16-18)20-8-6-5-7-9-20/h5-11,14,18H,12-13,15-17H2,1-4H3,(H,24,25).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 396.54 g/mol, XLogP of 3.24, 7 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]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111296791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).