4-bromo-N-[3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide

C21H28BrIN4O2 — CID 111171178

IUPAC4-bromo-N-[3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCNC(=O)c1ccc(Br)cc1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C21H27BrN4O2.HI/c1-23-21(26-15-12-16-4-10-19(28-2)11-5-16)25-14-3-13-24-20(27)17-6-8-18(22)9-7-17;/h4-11H,3,12-15H2,1-2H3,(H,24,27)(H2,23,25,26);1H
InChIKeyFDXAXRCNQIFFLN-UHFFFAOYSA-N
MW575.29 g/mol
LogP3.60
Rot. Bonds9

About 4-bromo-N-[3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide

4-bromo-N-[3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide (PubChem CID 111171178) has the molecular formula C21H28BrIN4O2 and a molecular weight of 575.29 g/mol. Its IUPAC name is 4-bromo-N-[3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-bromo-N-[3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
PubChem CID111171178
Molecular FormulaC21H28BrIN4O2
Molecular Weight575.29 g/mol
Exact Mass574.04
IUPAC Name4-bromo-N-[3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCNC(=O)c1ccc(Br)cc1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C21H27BrN4O2.HI/c1-23-21(26-15-12-16-4-10-19(28-2)11-5-16)25-14-3-13-24-20(27)17-6-8-18(22)9-7-17;/h4-11H,3,12-15H2,1-2H3,(H,24,27)(H2,23,25,26);1H
InChIKeyFDXAXRCNQIFFLN-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

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CID 111128457
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CID 110942711
4-methoxy-N-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111863419
4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
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4-N-[2-(4-methoxyphenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
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4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide
CID 111130074
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111239893
4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111349836
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 110913986
4-butoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 7997659
N-[4-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
The IUPAC name of 4-bromo-N-[3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide (CID 111171178) is 4-bromo-N-[3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for 4-bromo-N-[3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for 4-bromo-N-[3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide is C/N=C(/NCCCNC(=O)c1ccc(Br)cc1)NCCc1ccc(OC)cc1.I.
What is the InChIKey of 4-bromo-N-[3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
The InChIKey is FDXAXRCNQIFFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O2.HI/c1-23-21(26-15-12-16-4-10-19(28-2)11-5-16)25-14-3-13-24-20(27)17-6-8-18(22)9-7-17;/h4-11H,3,12-15H2,1-2H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of 4-bromo-N-[3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
4-bromo-N-[3-[[N-[2-(4-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 4-bromo-N-[3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111171178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).