3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

C20H26BrIN4O3 — CID 111878496

IUPAC3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccc(Br)c1)NCc1ccc(OC)cc1OC.I
InChIInChI=1S/C20H25BrN4O3.HI/c1-22-20(25-13-15-7-8-17(27-2)12-18(15)28-3)24-10-9-23-19(26)14-5-4-6-16(21)11-14;/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,26)(H2,22,24,25);1H
InChIKeyRXWICAJRVIADAF-UHFFFAOYSA-N
MW577.26 g/mol
LogP3.18
Rot. Bonds8

About 3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111878496) has the molecular formula C20H26BrIN4O3 and a molecular weight of 577.26 g/mol. Its IUPAC name is 3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111878496
Molecular FormulaC20H26BrIN4O3
Molecular Weight577.26 g/mol
Exact Mass576.02
IUPAC Name3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccc(Br)c1)NCc1ccc(OC)cc1OC.I
InChIInChI=1S/C20H25BrN4O3.HI/c1-22-20(25-13-15-7-8-17(27-2)12-18(15)28-3)24-10-9-23-19(26)14-5-4-6-16(21)11-14;/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,26)(H2,22,24,25);1H
InChIKeyRXWICAJRVIADAF-UHFFFAOYSA-N
XLogP3.18
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.26
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111879079
N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111880252
3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111901802
3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110975352
3-methoxy-N-[2-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111690449
3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111340420
1-[(4-bromophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875730
N-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111864678
N-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111879231
3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111692915
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339958
1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880072

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111878496) is 3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCNC(=O)c1cccc(Br)c1)NCc1ccc(OC)cc1OC.I.
What is the InChIKey of 3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is RXWICAJRVIADAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O3.HI/c1-22-20(25-13-15-7-8-17(27-2)12-18(15)28-3)24-10-9-23-19(26)14-5-4-6-16(21)11-14;/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of 3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 577.26 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111878496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).