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

C23H38N4O — CID 111620436

IUPAC1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESC/N=C(/NCCN1CCCCCC1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C23H38N4O/c1-19-9-11-20(12-10-19)22-21(8-7-17-28-22)18-26-23(24-2)25-13-16-27-14-5-3-4-6-15-27/h9-12,21-22H,3-8,13-18H2,1-2H3,(H2,24,25,26)
InChIKeyQNARHDCKAUHTCN-UHFFFAOYSA-N
MW386.58 g/mol
LogP3.50
Rot. Bonds6

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

1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (PubChem CID 111620436) has the molecular formula C23H38N4O and a molecular weight of 386.58 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
PubChem CID111620436
Molecular FormulaC23H38N4O
Molecular Weight386.58 g/mol
Exact Mass386.30
IUPAC Name1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESC/N=C(/NCCN1CCCCCC1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C23H38N4O/c1-19-9-11-20(12-10-19)22-21(8-7-17-28-22)18-26-23(24-2)25-13-16-27-14-5-3-4-6-15-27/h9-12,21-22H,3-8,13-18H2,1-2H3,(H2,24,25,26)
InChIKeyQNARHDCKAUHTCN-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

2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111414950
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111620080
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111620257
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111620049
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111620404
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619900
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
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-(1-propylpiperidin-4-yl)guanidine
CID 111791543
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987232
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111620744
1-(3-anilinopropyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620306

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (CID 111620436) is 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is C/N=C(/NCCN1CCCCCC1)NCC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The InChIKey is QNARHDCKAUHTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O/c1-19-9-11-20(12-10-19)22-21(8-7-17-28-22)18-26-23(24-2)25-13-16-27-14-5-3-4-6-15-27/h9-12,21-22H,3-8,13-18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]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 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is sourced from PubChem (CID 111620436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).