1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine

C18H28BrN3O — CID 110945306

IUPAC1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCC1(c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C18H28BrN3O/c1-4-14(2)22-17(20-3)21-13-18(9-11-23-12-10-18)15-5-7-16(19)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H2,20,21,22)
InChIKeyHNYUTBZFSLYSAZ-UHFFFAOYSA-N
MW382.35 g/mol
LogP3.46
Rot. Bonds5

About 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine

1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine (PubChem CID 110945306) has the molecular formula C18H28BrN3O and a molecular weight of 382.35 g/mol. Its IUPAC name is 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine
PubChem CID110945306
Molecular FormulaC18H28BrN3O
Molecular Weight382.35 g/mol
Exact Mass381.14
IUPAC Name1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCC1(c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C18H28BrN3O/c1-4-14(2)22-17(20-3)21-13-18(9-11-23-12-10-18)15-5-7-16(19)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H2,20,21,22)
InChIKeyHNYUTBZFSLYSAZ-UHFFFAOYSA-N
XLogP3.46
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 53.46
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

1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126614
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111124119
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941724
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610374
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126521
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975744
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350254
2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111384410
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706006
1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111492012
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216507

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine?
The IUPAC name of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine (CID 110945306) is 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine.
What is the SMILES notation for 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine?
The canonical SMILES for 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine is CCC(C)N/C(=N\C)NCC1(c2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine?
The InChIKey is HNYUTBZFSLYSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN3O/c1-4-14(2)22-17(20-3)21-13-18(9-11-23-12-10-18)15-5-7-16(19)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine?
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine has a molecular weight of 382.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine is sourced from PubChem (CID 110945306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).