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

C18H29N3O — CID 111478581

IUPAC1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESCCC(C)N/C(N)=N/CC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C18H29N3O/c1-4-14(3)21-18(19)20-12-16-6-5-11-22-17(16)15-9-7-13(2)8-10-15/h7-10,14,16-17H,4-6,11-12H2,1-3H3,(H3,19,20,21)
InChIKeyKOPRAKRLIXKTMJ-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.17
Rot. Bonds5

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

1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (PubChem CID 111478581) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
PubChem CID111478581
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESCCC(C)N/C(N)=N/CC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C18H29N3O/c1-4-14(3)21-18(19)20-12-16-6-5-11-22-17(16)15-9-7-13(2)8-10-15/h7-10,14,16-17H,4-6,11-12H2,1-3H3,(H3,19,20,21)
InChIKeyKOPRAKRLIXKTMJ-UHFFFAOYSA-N
XLogP3.17
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine
CID 111815582
3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide
CID 111815556
3-ethyl-1,1-dimethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620530
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478573
1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111075070
1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine
CID 110920662
N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide
CID 120508179
1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 110920661
N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111620047
N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119160801
1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111791581
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619452

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (CID 111478581) is 1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is CCC(C)N/C(N)=N/CC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of 1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The InChIKey is KOPRAKRLIXKTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-4-14(3)21-18(19)20-12-16-6-5-11-22-17(16)15-9-7-13(2)8-10-15/h7-10,14,16-17H,4-6,11-12H2,1-3H3,(H3,19,20,21).
What are the key properties of 1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine has a molecular weight of 303.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is sourced from PubChem (CID 111478581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).