1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine

C18H29N3O — CID 111122367

IUPAC1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCC1(C)COC1
InChIInChI=1S/C18H29N3O/c1-4-5-10-19-17(21-12-18(3)13-22-14-18)20-11-16-8-6-15(2)7-9-16/h6-9H,4-5,10-14H2,1-3H3,(H2,19,20,21)
InChIKeyULEZGEKDBPIIHQ-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.87
Rot. Bonds7

About 1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine

1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine (PubChem CID 111122367) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
PubChem CID111122367
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCC1(C)COC1
InChIInChI=1S/C18H29N3O/c1-4-5-10-19-17(21-12-18(3)13-22-14-18)20-11-16-8-6-15(2)7-9-16/h6-9H,4-5,10-14H2,1-3H3,(H2,19,20,21)
InChIKeyULEZGEKDBPIIHQ-UHFFFAOYSA-N
XLogP2.87
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine
CID 111829117
1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111466134
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111827490
1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine
CID 116512548
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111046619
1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111066411
1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111066410
1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081473
1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111045914
N-[3-[[N-butyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111439277
1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111070476
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111829963

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine (CID 111122367) is 1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine is CCCCN/C(=N\Cc1ccc(C)cc1)NCC1(C)COC1.
What is the InChIKey of 1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine?
The InChIKey is ULEZGEKDBPIIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-4-5-10-19-17(21-12-18(3)13-22-14-18)20-11-16-8-6-15(2)7-9-16/h6-9H,4-5,10-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine?
1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine has a molecular weight of 303.45 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111122367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).