1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide

C15H19BrIN3O — CID 111292900

IUPAC1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccco1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C15H18BrN3O.HI/c1-17-15(18-10-14-4-3-9-20-14)19(2)11-12-5-7-13(16)8-6-12;/h3-9H,10-11H2,1-2H3,(H,17,18);1H
InChIKeyPQPCLTHXBCBDMF-UHFFFAOYSA-N
MW464.15 g/mol
LogP3.87
Rot. Bonds4

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

1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide (PubChem CID 111292900) has the molecular formula C15H19BrIN3O and a molecular weight of 464.15 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
PubChem CID111292900
Molecular FormulaC15H19BrIN3O
Molecular Weight464.15 g/mol
Exact Mass462.98
IUPAC Name1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccco1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C15H18BrN3O.HI/c1-17-15(18-10-14-4-3-9-20-14)19(2)11-12-5-7-13(16)8-6-12;/h3-9H,10-11H2,1-2H3,(H,17,18);1H
InChIKeyPQPCLTHXBCBDMF-UHFFFAOYSA-N
XLogP3.87
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.15
LogP ≤ 53.87
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111287908
2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111307329
2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111299214
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110950668
1-[(4-bromophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111292852
1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111293346
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine
CID 119131520
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111293025
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111292916
N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111292802
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)urea
CID 108899432

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide (CID 111292900) is 1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCc1ccco1)N(C)Cc1ccc(Br)cc1.I.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
The InChIKey is PQPCLTHXBCBDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O.HI/c1-17-15(18-10-14-4-3-9-20-14)19(2)11-12-5-7-13(16)8-6-12;/h3-9H,10-11H2,1-2H3,(H,17,18);1H.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide?
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide has a molecular weight of 464.15 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111292900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).