1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine

C24H36N4O3 — CID 111590004

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(C)c(OC)c1)NCC(c1ccc(OC)c(OC)c1)N(C)C
InChIInChI=1S/C24H36N4O3/c1-17-8-9-18(14-22(17)30-6)12-13-26-24(25-2)27-16-20(28(3)4)19-10-11-21(29-5)23(15-19)31-7/h8-11,14-15,20H,12-13,16H2,1-7H3,(H2,25,26,27)
InChIKeyALSIQMIHNABRGT-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.03
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine

1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine (PubChem CID 111590004) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
PubChem CID111590004
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(C)c(OC)c1)NCC(c1ccc(OC)c(OC)c1)N(C)C
InChIInChI=1S/C24H36N4O3/c1-17-8-9-18(14-22(17)30-6)12-13-26-24(25-2)27-16-20(28(3)4)19-10-11-21(29-5)23(15-19)31-7/h8-11,14-15,20H,12-13,16H2,1-7H3,(H2,25,26,27)
InChIKeyALSIQMIHNABRGT-UHFFFAOYSA-N
XLogP3.03
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.03
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-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225454
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978522
1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111151731
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472441
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111126649
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111755249
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900122
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402167
1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111868191
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111214726

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine (CID 111590004) is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccc(C)c(OC)c1)NCC(c1ccc(OC)c(OC)c1)N(C)C.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
The InChIKey is ALSIQMIHNABRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-17-8-9-18(14-22(17)30-6)12-13-26-24(25-2)27-16-20(28(3)4)19-10-11-21(29-5)23(15-19)31-7/h8-11,14-15,20H,12-13,16H2,1-7H3,(H2,25,26,27).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine has a molecular weight of 428.58 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111590004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).