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

C23H40N4O2 — CID 111829358

IUPAC1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCC1(NC(C)c2ccccc2)CCOCC1
InChIInChI=1S/C23H40N4O2/c1-4-5-15-28-16-9-14-25-22(24-3)26-19-23(12-17-29-18-13-23)27-20(2)21-10-7-6-8-11-21/h6-8,10-11,20,27H,4-5,9,12-19H2,1-3H3,(H2,24,25,26)
InChIKeyFQHZGYLITRIMKZ-UHFFFAOYSA-N
MW404.60 g/mol
LogP3.26
Rot. Bonds12

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

1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine (PubChem CID 111829358) has the molecular formula C23H40N4O2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
PubChem CID111829358
Molecular FormulaC23H40N4O2
Molecular Weight404.60 g/mol
Exact Mass404.32
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCC1(NC(C)c2ccccc2)CCOCC1
InChIInChI=1S/C23H40N4O2/c1-4-5-15-28-16-9-14-25-22(24-3)26-19-23(12-17-29-18-13-23)27-20(2)21-10-7-6-8-11-21/h6-8,10-11,20,27H,4-5,9,12-19H2,1-3H3,(H2,24,25,26)
InChIKeyFQHZGYLITRIMKZ-UHFFFAOYSA-N
XLogP3.26
TPSA66.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxypropyl)-2-methyl-3-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine
CID 111779331
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111831250
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
2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111828695
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111829133
1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111239504
2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111832500
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111238775
1-(3-butoxypropyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513175
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111406258
(2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride
CID 119888303

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine (CID 111829358) is 1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine is CCCCOCCCN/C(=N\C)NCC1(NC(C)c2ccccc2)CCOCC1.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
The InChIKey is FQHZGYLITRIMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O2/c1-4-5-15-28-16-9-14-25-22(24-3)26-19-23(12-17-29-18-13-23)27-20(2)21-10-7-6-8-11-21/h6-8,10-11,20,27H,4-5,9,12-19H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine has a molecular weight of 404.60 g/mol, XLogP of 3.26, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111829358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).