1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

C24H34N4O3 — CID 111322654

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(OC)cc1OC)NCC(c1ccccc1OC)N1CCCC1
InChIInChI=1S/C24H34N4O3/c1-25-24(26-16-18-11-12-19(29-2)15-23(18)31-4)27-17-21(28-13-7-8-14-28)20-9-5-6-10-22(20)30-3/h5-6,9-12,15,21H,7-8,13-14,16-17H2,1-4H3,(H2,25,26,27)
InChIKeyXTTBNUVBYRCRGM-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.21
Rot. Bonds9

About 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (PubChem CID 111322654) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
PubChem CID111322654
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(OC)cc1OC)NCC(c1ccccc1OC)N1CCCC1
InChIInChI=1S/C24H34N4O3/c1-25-24(26-16-18-11-12-19(29-2)15-23(18)31-4)27-17-21(28-13-7-8-14-28)20-9-5-6-10-22(20)30-3/h5-6,9-12,15,21H,7-8,13-14,16-17H2,1-4H3,(H2,25,26,27)
InChIKeyXTTBNUVBYRCRGM-UHFFFAOYSA-N
XLogP3.21
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111216472
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111183305
1-[(2-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111216049
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine
CID 111878723
1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322367
1-tert-butyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 110966240
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322863
1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111605255
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008229
1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111322954
1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939738
1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322953

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (CID 111322654) is 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is C/N=C(/NCc1ccc(OC)cc1OC)NCC(c1ccccc1OC)N1CCCC1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The InChIKey is XTTBNUVBYRCRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-25-24(26-16-18-11-12-19(29-2)15-23(18)31-4)27-17-21(28-13-7-8-14-28)20-9-5-6-10-22(20)30-3/h5-6,9-12,15,21H,7-8,13-14,16-17H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine has a molecular weight of 426.56 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111322654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).