2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine

C23H38N4O — CID 111791543

IUPAC2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCC2CCCOC2c2ccc(C)cc2)CC1
InChIInChI=1S/C23H38N4O/c1-4-13-27-14-11-21(12-15-27)26-23(24-3)25-17-20-6-5-16-28-22(20)19-9-7-18(2)8-10-19/h7-10,20-22H,4-6,11-17H2,1-3H3,(H2,24,25,26)
InChIKeyIOQAGAFAGUDTID-UHFFFAOYSA-N
MW386.58 g/mol
LogP3.50
Rot. Bonds6

About 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine

2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111791543) has the molecular formula C23H38N4O and a molecular weight of 386.58 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111791543
Molecular FormulaC23H38N4O
Molecular Weight386.58 g/mol
Exact Mass386.30
IUPAC Name2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCC2CCCOC2c2ccc(C)cc2)CC1
InChIInChI=1S/C23H38N4O/c1-4-13-27-14-11-21(12-15-27)26-23(24-3)25-17-20-6-5-16-28-22(20)19-9-7-18(2)8-10-19/h7-10,20-22H,4-6,11-17H2,1-3H3,(H2,24,25,26)
InChIKeyIOQAGAFAGUDTID-UHFFFAOYSA-N
XLogP3.50
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.50
H-Bond Donors ≤ 52
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-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111791581
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620436
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111620049
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111620257
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111620404
2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111827231
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478573
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111620080
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619947
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620244

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111791543) is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCC2CCCOC2c2ccc(C)cc2)CC1.
What is the InChIKey of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is IOQAGAFAGUDTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O/c1-4-13-27-14-11-21(12-15-27)26-23(24-3)25-17-20-6-5-16-28-22(20)19-9-7-18(2)8-10-19/h7-10,20-22H,4-6,11-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 386.58 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111791543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).