3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine

C16H24BrN3O — CID 109496564

IUPAC3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCc1ccc(OC)c(Br)c1
InChIInChI=1S/C16H24BrN3O/c1-5-6-7-10-20(3)16(18-2)19-12-13-8-9-15(21-4)14(17)11-13/h5,8-9,11H,1,6-7,10,12H2,2-4H3,(H,18,19)
InChIKeyBOHCWAFSPFEMIF-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.43
Rot. Bonds7

About 3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine

3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109496564) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109496564
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCc1ccc(OC)c(Br)c1
InChIInChI=1S/C16H24BrN3O/c1-5-6-7-10-20(3)16(18-2)19-12-13-8-9-15(21-4)14(17)11-13/h5,8-9,11H,1,6-7,10,12H2,2-4H3,(H,18,19)
InChIKeyBOHCWAFSPFEMIF-UHFFFAOYSA-N
XLogP3.43
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483894
N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide
CID 109498090
N-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide
CID 109484423
3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497716
3-[(4-fluoro-3-methylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498652
3-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499501
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109495831
3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499010
1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109497041
1-hept-6-enyl-3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 109483739
1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111159130

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine (CID 109496564) is 3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCc1ccc(OC)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is BOHCWAFSPFEMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-5-6-7-10-20(3)16(18-2)19-12-13-8-9-15(21-4)14(17)11-13/h5,8-9,11H,1,6-7,10,12H2,2-4H3,(H,18,19).
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine?
3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 354.29 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109496564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).