1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine

C22H30N4O — CID 110951116

IUPAC1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCC1CCN(c2cccc(OC)c2)C1)N(C)Cc1ccccc1
InChIInChI=1S/C22H30N4O/c1-23-22(25(2)16-18-8-5-4-6-9-18)24-15-19-12-13-26(17-19)20-10-7-11-21(14-20)27-3/h4-11,14,19H,12-13,15-17H2,1-3H3,(H,23,24)
InChIKeyCYPCJSQGWKIWAN-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.23
Rot. Bonds6

About 1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine

1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine (PubChem CID 110951116) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine
PubChem CID110951116
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCC1CCN(c2cccc(OC)c2)C1)N(C)Cc1ccccc1
InChIInChI=1S/C22H30N4O/c1-23-22(25(2)16-18-8-5-4-6-9-18)24-15-19-12-13-26(17-19)20-10-7-11-21(14-20)27-3/h4-11,14,19H,12-13,15-17H2,1-3H3,(H,23,24)
InChIKeyCYPCJSQGWKIWAN-UHFFFAOYSA-N
XLogP3.23
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299264
1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111296926
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111296791
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111305606
1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950647
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424588
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
4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959963
1-[(3-fluorophenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine
CID 111285041
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid
CID 122000111
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111287100

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine (CID 110951116) is 1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine is C/N=C(/NCC1CCN(c2cccc(OC)c2)C1)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine?
The InChIKey is CYPCJSQGWKIWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-23-22(25(2)16-18-8-5-4-6-9-18)24-15-19-12-13-26(17-19)20-10-7-11-21(14-20)27-3/h4-11,14,19H,12-13,15-17H2,1-3H3,(H,23,24).
What are the key properties of 1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine?
1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine has a molecular weight of 366.51 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 110951116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).