3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine

C19H30BrN3O — CID 111159974

IUPAC3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCC1(c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C19H30BrN3O/c1-4-5-12-23(3)18(21-2)22-15-19(10-13-24-14-11-19)16-6-8-17(20)9-7-16/h6-9H,4-5,10-15H2,1-3H3,(H,21,22)
InChIKeyKMOQGEWYDSECGG-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.80
Rot. Bonds6

About 3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine

3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine (PubChem CID 111159974) has the molecular formula C19H30BrN3O and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine
PubChem CID111159974
Molecular FormulaC19H30BrN3O
Molecular Weight396.37 g/mol
Exact Mass395.16
IUPAC Name3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCC1(c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C19H30BrN3O/c1-4-5-12-23(3)18(21-2)22-15-19(10-13-24-14-11-19)16-6-8-17(20)9-7-16/h6-9H,4-5,10-15H2,1-3H3,(H,21,22)
InChIKeyKMOQGEWYDSECGG-UHFFFAOYSA-N
XLogP3.80
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111158280
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126614
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-butan-2-yl-2-methylguanidine
CID 110945306
3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499293
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941724
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-methyl-2-methylsulfanylpropyl)guanidine
CID 111610374
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111307317
1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 109498393
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111287660
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288546
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158534

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine?
The IUPAC name of 3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine (CID 111159974) is 3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine.
What is the SMILES notation for 3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine?
The canonical SMILES for 3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine is CCCCN(C)/C(=N\C)NCC1(c2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine?
The InChIKey is KMOQGEWYDSECGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN3O/c1-4-5-12-23(3)18(21-2)22-15-19(10-13-24-14-11-19)16-6-8-17(20)9-7-16/h6-9H,4-5,10-15H2,1-3H3,(H,21,22).
What are the key properties of 3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine?
3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine has a molecular weight of 396.37 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine is sourced from PubChem (CID 111159974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).