1-(1H-indol-2-ylmethyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine

C24H30N4O — CID 111619964

IUPAC1-(1H-indol-2-ylmethyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESC/N=C(/NCc1cc2ccccc2[nH]1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C24H30N4O/c1-17-9-11-18(12-10-17)23-20(7-5-13-29-23)15-26-24(25-2)27-16-21-14-19-6-3-4-8-22(19)28-21/h3-4,6,8-12,14,20,23,28H,5,7,13,15-16H2,1-2H3,(H2,25,26,27)
InChIKeyDRUSEDRTOPOGAT-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.31
Rot. Bonds5

About 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine

1-(1H-indol-2-ylmethyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (PubChem CID 111619964) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(1H-indol-2-ylmethyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
PubChem CID111619964
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name1-(1H-indol-2-ylmethyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESC/N=C(/NCc1cc2ccccc2[nH]1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C24H30N4O/c1-17-9-11-18(12-10-17)23-20(7-5-13-29-23)15-26-24(25-2)27-16-21-14-19-6-3-4-8-22(19)28-21/h3-4,6,8-12,14,20,23,28H,5,7,13,15-16H2,1-2H3,(H2,25,26,27)
InChIKeyDRUSEDRTOPOGAT-UHFFFAOYSA-N
XLogP4.31
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-tert-butyloxan-3-yl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111623410
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620244
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619904
1-(3-anilinopropyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620306
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620739
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111619624
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111620524
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478573
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 109403939
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987232
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619817

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (CID 111619964) is 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.
What is the SMILES notation for 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The canonical SMILES for 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is C/N=C(/NCc1cc2ccccc2[nH]1)NCC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The InChIKey is DRUSEDRTOPOGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c1-17-9-11-18(12-10-17)23-20(7-5-13-29-23)15-26-24(25-2)27-16-21-14-19-6-3-4-8-22(19)28-21/h3-4,6,8-12,14,20,23,28H,5,7,13,15-16H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
1-(1H-indol-2-ylmethyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine has a molecular weight of 390.53 g/mol, XLogP of 4.31, 5 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)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is sourced from PubChem (CID 111619964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).