3-bromo-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

C20H26BrIN4O2 — CID 111282122

IUPAC3-bromo-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccc(Br)c1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C20H25BrN4O2.HI/c1-22-20(25(2)14-16-7-4-5-10-18(16)27-3)24-12-11-23-19(26)15-8-6-9-17(21)13-15;/h4-10,13H,11-12,14H2,1-3H3,(H,22,24)(H,23,26);1H
InChIKeyFUPJXAIMNSJAJG-UHFFFAOYSA-N
MW561.26 g/mol
LogP3.51
Rot. Bonds7

About 3-bromo-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

3-bromo-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111282122) has the molecular formula C20H26BrIN4O2 and a molecular weight of 561.26 g/mol. Its IUPAC name is 3-bromo-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-bromo-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111282122
Molecular FormulaC20H26BrIN4O2
Molecular Weight561.26 g/mol
Exact Mass560.03
IUPAC Name3-bromo-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccc(Br)c1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C20H25BrN4O2.HI/c1-22-20(25(2)14-16-7-4-5-10-18(16)27-3)24-12-11-23-19(26)15-8-6-9-17(21)13-15;/h4-10,13H,11-12,14H2,1-3H3,(H,22,24)(H,23,26);1H
InChIKeyFUPJXAIMNSJAJG-UHFFFAOYSA-N
XLogP3.51
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.26
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 111282013
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111275806
methyl 3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111281650
3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111340420
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404
N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111296586
N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111282192
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111282656
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111281134
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111297362
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
CID 111282657
methyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate
CID 111281989

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 3-bromo-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111282122) is 3-bromo-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-bromo-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-bromo-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCNC(=O)c1cccc(Br)c1)N(C)Cc1ccccc1OC.I.
What is the InChIKey of 3-bromo-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is FUPJXAIMNSJAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O2.HI/c1-22-20(25(2)14-16-7-4-5-10-18(16)27-3)24-12-11-23-19(26)15-8-6-9-17(21)13-15;/h4-10,13H,11-12,14H2,1-3H3,(H,22,24)(H,23,26);1H.
What are the key properties of 3-bromo-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
3-bromo-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 561.26 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111282122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).