1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine

C22H28N4O2 — CID 111201296

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H28N4O2/c1-23-22(25-16-17-9-10-20(27-2)21(15-17)28-3)24-12-6-13-26-14-11-18-7-4-5-8-19(18)26/h4-5,7-11,14-15H,6,12-13,16H2,1-3H3,(H2,23,24,25)
InChIKeySLNBEFWXMHYOQG-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.41
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine

1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine (PubChem CID 111201296) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
PubChem CID111201296
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H28N4O2/c1-23-22(25-16-17-9-10-20(27-2)21(15-17)28-3)24-12-6-13-26-14-11-18-7-4-5-8-19(18)26/h4-5,7-11,14-15H,6,12-13,16H2,1-3H3,(H2,23,24,25)
InChIKeySLNBEFWXMHYOQG-UHFFFAOYSA-N
XLogP3.41
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617
1-(3-indol-1-ylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111341331
1-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941078
1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111341321
1-[3-(dimethylamino)propyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341203
1-(3-indol-1-ylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226439
methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate
CID 111341359
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200336
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111200735
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341837
1-(3-indol-1-ylpropyl)-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111341959
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111213382

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine (CID 111201296) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine is C/N=C(/NCCCn1ccc2ccccc21)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine?
The InChIKey is SLNBEFWXMHYOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-23-22(25-16-17-9-10-20(27-2)21(15-17)28-3)24-12-6-13-26-14-11-18-7-4-5-8-19(18)26/h4-5,7-11,14-15H,6,12-13,16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine?
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine has a molecular weight of 380.49 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine is sourced from PubChem (CID 111201296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).