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

C19H32BrIN4O3 — CID 111692915

IUPAC3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCCCOCCOCCN/C(=N\C)NCCNC(=O)c1cccc(Br)c1.I
InChIInChI=1S/C19H31BrN4O3.HI/c1-3-4-11-26-13-14-27-12-10-24-19(21-2)23-9-8-22-18(25)16-6-5-7-17(20)15-16;/h5-7,15H,3-4,8-14H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyWYACCTXUSIQZGA-UHFFFAOYSA-N
MW571.30 g/mol
LogP2.80
Rot. Bonds13

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

3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111692915) has the molecular formula C19H32BrIN4O3 and a molecular weight of 571.30 g/mol. Its IUPAC name is 3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111692915
Molecular FormulaC19H32BrIN4O3
Molecular Weight571.30 g/mol
Exact Mass570.07
IUPAC Name3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCCCOCCOCCN/C(=N\C)NCCNC(=O)c1cccc(Br)c1.I
InChIInChI=1S/C19H31BrN4O3.HI/c1-3-4-11-26-13-14-27-12-10-24-19(21-2)23-9-8-22-18(25)16-6-5-7-17(20)15-16;/h5-7,15H,3-4,8-14H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyWYACCTXUSIQZGA-UHFFFAOYSA-N
XLogP2.80
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.30
LogP ≤ 52.80
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

N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111693410
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111693476
3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110975352
3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111971956
3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide
CID 111128775
4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111693121
3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109473012
3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 111124588
1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine
CID 111240143
3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide
CID 111406385
3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111901802
3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111878496

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111692915) is 3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCCCOCCOCCN/C(=N\C)NCCNC(=O)c1cccc(Br)c1.I.
What is the InChIKey of 3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is WYACCTXUSIQZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN4O3.HI/c1-3-4-11-26-13-14-27-12-10-24-19(21-2)23-9-8-22-18(25)16-6-5-7-17(20)15-16;/h5-7,15H,3-4,8-14H2,1-2H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of 3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 571.30 g/mol, XLogP of 2.80, 13 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-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111692915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).