1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine

C21H24F2N4O2 — CID 110995407

IUPAC1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C21H24F2N4O2/c1-24-21(25-10-9-15-13-26-17-6-4-3-5-16(15)17)27-12-14-7-8-18(28-2)19(11-14)29-20(22)23/h3-8,11,13,20,26H,9-10,12H2,1-2H3,(H2,24,25,27)
InChIKeyGKXLKRSBETXIQD-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.69
Rot. Bonds8

About 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine

1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine (PubChem CID 110995407) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
PubChem CID110995407
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C21H24F2N4O2/c1-24-21(25-10-9-15-13-26-17-6-4-3-5-16(15)17)27-12-14-7-8-18(28-2)19(11-14)29-20(22)23/h3-8,11,13,20,26H,9-10,12H2,1-2H3,(H2,24,25,27)
InChIKeyGKXLKRSBETXIQD-UHFFFAOYSA-N
XLogP3.69
TPSA70.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.69
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]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110996790
1-[2-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110995208
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111788113
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111200658
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218161
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111779671
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110996658
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111972092
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111394848
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111972610
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888769
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 110996403

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine (CID 110995407) is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine is C/N=C(/NCCc1c[nH]c2ccccc12)NCc1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
The InChIKey is GKXLKRSBETXIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c1-24-21(25-10-9-15-13-26-17-6-4-3-5-16(15)17)27-12-14-7-8-18(28-2)19(11-14)29-20(22)23/h3-8,11,13,20,26H,9-10,12H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine has a molecular weight of 402.45 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 110995407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).