1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine

C25H33N5O — CID 110995539

IUPAC1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1cccc(CN2CCOC(C)C2)c1
InChIInChI=1S/C25H33N5O/c1-19-17-30(12-13-31-19)18-21-7-5-6-20(14-21)15-29-25(26-2)27-11-10-22-16-28-24-9-4-3-8-23(22)24/h3-9,14,16,19,28H,10-13,15,17-18H2,1-2H3,(H2,26,27,29)
InChIKeyDEQVOEXAVIYFNT-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.30
Rot. Bonds7

About 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine (PubChem CID 110995539) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
PubChem CID110995539
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1cccc(CN2CCOC(C)C2)c1
InChIInChI=1S/C25H33N5O/c1-19-17-30(12-13-31-19)18-21-7-5-6-20(14-21)15-29-25(26-2)27-11-10-22-16-28-24-9-4-3-8-23(22)24/h3-9,14,16,19,28H,10-13,15,17-18H2,1-2H3,(H2,26,27,29)
InChIKeyDEQVOEXAVIYFNT-UHFFFAOYSA-N
XLogP3.30
TPSA64.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110995538
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111230642
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111380143
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111082865
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-pentylguanidine
CID 111129365
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111170235
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(3-methylphenyl)methyl]guanidine
CID 111900889
1-(3-methoxypropyl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110973660
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111881580
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111532429
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852148
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111691249

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine (CID 110995539) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine is C/N=C(/NCCc1c[nH]c2ccccc12)NCc1cccc(CN2CCOC(C)C2)c1.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is DEQVOEXAVIYFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-19-17-30(12-13-31-19)18-21-7-5-6-20(14-21)15-29-25(26-2)27-11-10-22-16-28-24-9-4-3-8-23(22)24/h3-9,14,16,19,28H,10-13,15,17-18H2,1-2H3,(H2,26,27,29).
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine?
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 419.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 110995539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).