2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine

C23H40N4O — CID 111828695

IUPAC2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
SMILESC/N=C(/NCC1(NC(C)c2ccccc2)CCOCC1)NC(C)CCC(C)C
InChIInChI=1S/C23H40N4O/c1-18(2)11-12-19(3)26-22(24-5)25-17-23(13-15-28-16-14-23)27-20(4)21-9-7-6-8-10-21/h6-10,18-20,27H,11-17H2,1-5H3,(H2,24,25,26)
InChIKeyHRZRFECQRPPQDV-UHFFFAOYSA-N
MW388.60 g/mol
LogP3.88
Rot. Bonds9

About 2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine

2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine (PubChem CID 111828695) has the molecular formula C23H40N4O and a molecular weight of 388.60 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
PubChem CID111828695
Molecular FormulaC23H40N4O
Molecular Weight388.60 g/mol
Exact Mass388.32
IUPAC Name2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
SMILESC/N=C(/NCC1(NC(C)c2ccccc2)CCOCC1)NC(C)CCC(C)C
InChIInChI=1S/C23H40N4O/c1-18(2)11-12-19(3)26-22(24-5)25-17-23(13-15-28-16-14-23)27-20(4)21-9-7-6-8-10-21/h6-10,18-20,27H,11-17H2,1-5H3,(H2,24,25,26)
InChIKeyHRZRFECQRPPQDV-UHFFFAOYSA-N
XLogP3.88
TPSA57.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 53.88
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

2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine
CID 111826452
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111831193
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111829133
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111831250
1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111829358
2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111832500
(2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride
CID 119888303
4-(aminomethyl)-N-[(1S)-1-phenylethyl]oxan-4-amine
CID 95241594
2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111779427
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111829820
1-(3-methoxypropyl)-2-methyl-3-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine
CID 111779331
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111511485

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine (CID 111828695) is 2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine is C/N=C(/NCC1(NC(C)c2ccccc2)CCOCC1)NC(C)CCC(C)C.
What is the InChIKey of 2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
The InChIKey is HRZRFECQRPPQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O/c1-18(2)11-12-19(3)26-22(24-5)25-17-23(13-15-28-16-14-23)27-20(4)21-9-7-6-8-10-21/h6-10,18-20,27H,11-17H2,1-5H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine has a molecular weight of 388.60 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111828695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).