1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine

C15H22N4O — CID 110974245

IUPAC1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C15H22N4O/c1-16-15(17-8-5-9-20-2)18-11-13-10-12-6-3-4-7-14(12)19-13/h3-4,6-7,10,19H,5,8-9,11H2,1-2H3,(H2,16,17,18)
InChIKeyCYPPFWXITCFMJJ-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.87
Rot. Bonds6

About 1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine

1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine (PubChem CID 110974245) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine
PubChem CID110974245
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C15H22N4O/c1-16-15(17-8-5-9-20-2)18-11-13-10-12-6-3-4-7-14(12)19-13/h3-4,6-7,10,19H,5,8-9,11H2,1-2H3,(H2,16,17,18)
InChIKeyCYPPFWXITCFMJJ-UHFFFAOYSA-N
XLogP1.87
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine
CID 111130538
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111136371
1-(1H-indol-2-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644506
1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine
CID 47091801
1-[2-(2-chlorophenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111882826
1-[2-(furan-2-yl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111356692
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192288
1-(1H-indol-2-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968674
1-[(2-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111265302
1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295472
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610242
1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421271

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine?
The IUPAC name of 1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine (CID 110974245) is 1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine is C/N=C(\NCCCOC)NCc1cc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine?
The InChIKey is CYPPFWXITCFMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-16-15(17-8-5-9-20-2)18-11-13-10-12-6-3-4-7-14(12)19-13/h3-4,6-7,10,19H,5,8-9,11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine?
1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine has a molecular weight of 274.37 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine is sourced from PubChem (CID 110974245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).