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

C25H42N4O2 — CID 111620702

IUPAC2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESC/N=C(/NCC1CCCOC1c1ccc(C)cc1)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C25H42N4O2/c1-19(2)16-23(29-11-14-30-15-12-29)18-28-25(26-4)27-17-22-6-5-13-31-24(22)21-9-7-20(3)8-10-21/h7-10,19,22-24H,5-6,11-18H2,1-4H3,(H2,26,27,28)
InChIKeyLXQUJARQZDOWIS-UHFFFAOYSA-N
MW430.64 g/mol
LogP3.37
Rot. Bonds8

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

2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (PubChem CID 111620702) has the molecular formula C25H42N4O2 and a molecular weight of 430.64 g/mol. Its IUPAC name is 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
PubChem CID111620702
Molecular FormulaC25H42N4O2
Molecular Weight430.64 g/mol
Exact Mass430.33
IUPAC Name2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESC/N=C(/NCC1CCCOC1c1ccc(C)cc1)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C25H42N4O2/c1-19(2)16-23(29-11-14-30-15-12-29)18-28-25(26-4)27-17-22-6-5-13-31-24(22)21-9-7-20(3)8-10-21/h7-10,19,22-24H,5-6,11-18H2,1-4H3,(H2,26,27,28)
InChIKeyLXQUJARQZDOWIS-UHFFFAOYSA-N
XLogP3.37
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111930632
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111935591
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-(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-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111620763
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111284297
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-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111620565
1-benzyl-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110954790
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620244
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619540

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (CID 111620702) is 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is C/N=C(/NCC1CCCOC1c1ccc(C)cc1)NCC(CC(C)C)N1CCOCC1.
What is the InChIKey of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The InChIKey is LXQUJARQZDOWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O2/c1-19(2)16-23(29-11-14-30-15-12-29)18-28-25(26-4)27-17-22-6-5-13-31-24(22)21-9-7-20(3)8-10-21/h7-10,19,22-24H,5-6,11-18H2,1-4H3,(H2,26,27,28).
What are the key properties of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine has a molecular weight of 430.64 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is sourced from PubChem (CID 111620702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).