1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine

C22H30N4O2 — CID 111201778

IUPAC1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1)NCC(C)N1CCc2ccccc21
InChIInChI=1S/C22H30N4O2/c1-16(26-12-11-18-7-5-6-8-19(18)26)14-24-22(23-2)25-15-17-9-10-20(27-3)21(13-17)28-4/h5-10,13,16H,11-12,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyCOWRHROLGQOBJO-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.82
Rot. Bonds7

About 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine

1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111201778) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
PubChem CID111201778
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1)NCC(C)N1CCc2ccccc21
InChIInChI=1S/C22H30N4O2/c1-16(26-12-11-18-7-5-6-8-19(18)26)14-24-22(23-2)25-15-17-9-10-20(27-3)21(13-17)28-4/h5-10,13,16H,11-12,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyCOWRHROLGQOBJO-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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200498
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201391
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974361
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 110984294
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258856
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954203
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201189
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471898
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111496104
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201379
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111200316
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111651291

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine (CID 111201778) is 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(OC)c(OC)c1)NCC(C)N1CCc2ccccc21.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is COWRHROLGQOBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-16(26-12-11-18-7-5-6-8-19(18)26)14-24-22(23-2)25-15-17-9-10-20(27-3)21(13-17)28-4/h5-10,13,16H,11-12,14-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine 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-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111201778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).