1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine

C17H26BrN3O — CID 111126614

IUPAC1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCC1(c2ccc(Br)cc2)CCOCC1)NC(C)C
InChIInChI=1S/C17H26BrN3O/c1-13(2)21-16(19-3)20-12-17(8-10-22-11-9-17)14-4-6-15(18)7-5-14/h4-7,13H,8-12H2,1-3H3,(H2,19,20,21)
InChIKeyKVOBZWGJBNQPKP-UHFFFAOYSA-N
MW368.32 g/mol
LogP3.07
Rot. Bonds4

About 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine

1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine (PubChem CID 111126614) has the molecular formula C17H26BrN3O and a molecular weight of 368.32 g/mol. Its IUPAC name is 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine
PubChem CID111126614
Molecular FormulaC17H26BrN3O
Molecular Weight368.32 g/mol
Exact Mass367.13
IUPAC Name1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCC1(c2ccc(Br)cc2)CCOCC1)NC(C)C
InChIInChI=1S/C17H26BrN3O/c1-13(2)21-16(19-3)20-12-17(8-10-22-11-9-17)14-4-6-15(18)7-5-14/h4-7,13H,8-12H2,1-3H3,(H2,19,20,21)
InChIKeyKVOBZWGJBNQPKP-UHFFFAOYSA-N
XLogP3.07
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 53.07
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]-3-butan-2-yl-2-methylguanidine
CID 110945306
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111124119
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-(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-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
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
3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine
CID 111159974

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine (CID 111126614) is 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine is C/N=C(/NCC1(c2ccc(Br)cc2)CCOCC1)NC(C)C.
What is the InChIKey of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine?
The InChIKey is KVOBZWGJBNQPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O/c1-13(2)21-16(19-3)20-12-17(8-10-22-11-9-17)14-4-6-15(18)7-5-14/h4-7,13H,8-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine?
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine has a molecular weight of 368.32 g/mol, XLogP of 3.07, 4 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]-2-methyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111126614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).