1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide

C18H26BrIN4O — CID 111276276

IUPAC1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCC(c1ccco1)N(C)C)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C18H25BrN4O.HI/c1-20-18(23(4)13-14-8-5-6-9-15(14)19)21-12-16(22(2)3)17-10-7-11-24-17;/h5-11,16H,12-13H2,1-4H3,(H,20,21);1H
InChIKeyXIEAAKYPVFDLSO-UHFFFAOYSA-N
MW521.24 g/mol
LogP3.97
Rot. Bonds6

About 1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide

1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111276276) has the molecular formula C18H26BrIN4O and a molecular weight of 521.24 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111276276
Molecular FormulaC18H26BrIN4O
Molecular Weight521.24 g/mol
Exact Mass520.03
IUPAC Name1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCC(c1ccco1)N(C)C)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C18H25BrN4O.HI/c1-20-18(23(4)13-14-8-5-6-9-15(14)19)21-12-16(22(2)3)17-10-7-11-24-17;/h5-11,16H,12-13H2,1-4H3,(H,20,21);1H
InChIKeyXIEAAKYPVFDLSO-UHFFFAOYSA-N
XLogP3.97
TPSA44.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.24
LogP ≤ 53.97
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-(dimethylamino)-2-(furan-2-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282531
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119131389
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
CID 111305885
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111288600
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359011
1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine
CID 111276007
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111275806
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111276200
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111241858
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111276285
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111276045
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342237

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide (CID 111276276) is 1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCC(c1ccco1)N(C)C)N(C)Cc1ccccc1Br.I.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is XIEAAKYPVFDLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN4O.HI/c1-20-18(23(4)13-14-8-5-6-9-15(14)19)21-12-16(22(2)3)17-10-7-11-24-17;/h5-11,16H,12-13H2,1-4H3,(H,20,21);1H.
What are the key properties of 1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?
1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 521.24 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111276276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).