1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine

C22H30N4O2 — CID 111202882

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine
SMILESC/N=C(/NCCN1c2ccccc2CC1C)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H30N4O2/c1-16-13-18-7-5-6-8-19(18)26(16)12-11-24-22(23-2)25-15-17-9-10-20(27-3)21(14-17)28-4/h5-10,14,16H,11-13,15H2,1-4H3,(H2,23,24,25)
InChIKeyUAIYSOJSAVOHBT-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.82
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine (PubChem CID 111202882) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine
PubChem CID111202882
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine
SMILESC/N=C(/NCCN1c2ccccc2CC1C)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H30N4O2/c1-16-13-18-7-5-6-8-19(18)26(16)12-11-24-22(23-2)25-15-17-9-10-20(27-3)21(14-17)28-4/h5-10,14,16H,11-13,15H2,1-4H3,(H2,23,24,25)
InChIKeyUAIYSOJSAVOHBT-UHFFFAOYSA-N
XLogP2.82
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
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

N,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide
CID 111873991
2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014340
2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707777
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201189
2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587191
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]urea
CID 78885927
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201778
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111201296
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111200340
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201873
N-methyl-3-[2-[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111634288
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200336

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine (CID 111202882) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine is C/N=C(/NCCN1c2ccccc2CC1C)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine?
The InChIKey is UAIYSOJSAVOHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-16-13-18-7-5-6-8-19(18)26(16)12-11-24-22(23-2)25-15-17-9-10-20(27-3)21(14-17)28-4/h5-10,14,16H,11-13,15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine?
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine has a molecular weight of 382.51 g/mol, XLogP of 2.82, 7 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]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine is sourced from PubChem (CID 111202882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).