3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide

C21H28BrIN4O2 — CID 111340420

IUPAC3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCNC(=O)c1cccc(Br)c1)NCCc1ccccc1OC.I
InChIInChI=1S/C21H27BrN4O2.HI/c1-23-21(26-14-11-16-7-3-4-10-19(16)28-2)25-13-6-12-24-20(27)17-8-5-9-18(22)15-17;/h3-5,7-10,15H,6,11-14H2,1-2H3,(H,24,27)(H2,23,25,26);1H
InChIKeyRYBMFQNWXIXGTE-UHFFFAOYSA-N
MW575.29 g/mol
LogP3.60
Rot. Bonds9

About 3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide

3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide (PubChem CID 111340420) has the molecular formula C21H28BrIN4O2 and a molecular weight of 575.29 g/mol. Its IUPAC name is 3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
PubChem CID111340420
Molecular FormulaC21H28BrIN4O2
Molecular Weight575.29 g/mol
Exact Mass574.04
IUPAC Name3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCNC(=O)c1cccc(Br)c1)NCCc1ccccc1OC.I
InChIInChI=1S/C21H27BrN4O2.HI/c1-23-21(26-14-11-16-7-3-4-10-19(16)28-2)25-13-6-12-24-20(27)17-8-5-9-18(22)15-17;/h3-5,7-10,15H,6,11-14H2,1-2H3,(H,24,27)(H2,23,25,26);1H
InChIKeyRYBMFQNWXIXGTE-UHFFFAOYSA-N
XLogP3.60
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.29
LogP ≤ 53.60
H-Bond Donors ≤ 53
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

N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111340706
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111340707
3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110975352
3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide
CID 111128775
3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111878496
3-bromo-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111282122
3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109473012
1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340180
1-(2-methoxyethyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 110941548
3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 111124588
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111775291
tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111338669

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
The IUPAC name of 3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide (CID 111340420) is 3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for 3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for 3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide is C/N=C(/NCCCNC(=O)c1cccc(Br)c1)NCCc1ccccc1OC.I.
What is the InChIKey of 3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
The InChIKey is RYBMFQNWXIXGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O2.HI/c1-23-21(26-14-11-16-7-3-4-10-19(16)28-2)25-13-6-12-24-20(27)17-8-5-9-18(22)15-17;/h3-5,7-10,15H,6,11-14H2,1-2H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of 3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide has a molecular weight of 575.29 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111340420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).