1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide

C17H22BrIN4O — CID 111293346

IUPAC1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(OC)c1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C17H21BrN4O.HI/c1-19-17(21-11-14-8-9-20-16(10-14)23-3)22(2)12-13-4-6-15(18)7-5-13;/h4-10H,11-12H2,1-3H3,(H,19,21);1H
InChIKeyYSDUAIUNDBAHSV-UHFFFAOYSA-N
MW505.20 g/mol
LogP3.68
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide

1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111293346) has the molecular formula C17H22BrIN4O and a molecular weight of 505.20 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111293346
Molecular FormulaC17H22BrIN4O
Molecular Weight505.20 g/mol
Exact Mass504.00
IUPAC Name1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(OC)c1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C17H21BrN4O.HI/c1-19-17(21-11-14-8-9-20-16(10-14)23-3)22(2)12-13-4-6-15(18)7-5-13;/h4-10H,11-12H2,1-3H3,(H,19,21);1H
InChIKeyYSDUAIUNDBAHSV-UHFFFAOYSA-N
XLogP3.68
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.20
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111289816
1-[(4-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111294199
1-[(3-chlorophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111305913
1-[(4-bromophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111293359
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111293419
3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420864
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine
CID 119131520
1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111308552
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292900
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307553
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272286

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111293346) is 1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCc1ccnc(OC)c1)N(C)Cc1ccc(Br)cc1.I.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is YSDUAIUNDBAHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O.HI/c1-19-17(21-11-14-8-9-20-16(10-14)23-3)22(2)12-13-4-6-15(18)7-5-13;/h4-10H,11-12H2,1-3H3,(H,19,21);1H.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide?
1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 505.20 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111293346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).