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

C17H26BrN3O2 — CID 110941724

IUPAC1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
SMILESC/N=C(\NCCOC)NCC1(c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C17H26BrN3O2/c1-19-16(20-9-12-22-2)21-13-17(7-10-23-11-8-17)14-3-5-15(18)6-4-14/h3-6H,7-13H2,1-2H3,(H2,19,20,21)
InChIKeyNUECSFJGDNEKQF-UHFFFAOYSA-N
MW384.32 g/mol
LogP2.31
Rot. Bonds6

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

1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine (PubChem CID 110941724) has the molecular formula C17H26BrN3O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
PubChem CID110941724
Molecular FormulaC17H26BrN3O2
Molecular Weight384.32 g/mol
Exact Mass383.12
IUPAC Name1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
SMILESC/N=C(\NCCOC)NCC1(c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C17H26BrN3O2/c1-19-16(20-9-12-22-2)21-13-17(7-10-23-11-8-17)14-3-5-15(18)6-4-14/h3-6H,7-13H2,1-2H3,(H2,19,20,21)
InChIKeyNUECSFJGDNEKQF-UHFFFAOYSA-N
XLogP2.31
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975744
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939321
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126614
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350254
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111406258
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216507
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610374
1-(2-methoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 75532561
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942914
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111544741
1-(2-ethoxyethyl)-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111894765
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine
CID 110945306

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine?
The IUPAC name of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine (CID 110941724) is 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine is C/N=C(\NCCOC)NCC1(c2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine?
The InChIKey is NUECSFJGDNEKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O2/c1-19-16(20-9-12-22-2)21-13-17(7-10-23-11-8-17)14-3-5-15(18)6-4-14/h3-6H,7-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine?
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine has a molecular weight of 384.32 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine is sourced from PubChem (CID 110941724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).