N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide

C19H32BrIN4O2 — CID 111713186

IUPACN-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCCC(CCO)CN/C(=N/CC(=O)Nc1cc(Br)ccc1C)NCC.I
InChIInChI=1S/C19H31BrN4O2.HI/c1-4-6-15(9-10-25)12-22-19(21-5-2)23-13-18(26)24-17-11-16(20)8-7-14(17)3;/h7-8,11,15,25H,4-6,9-10,12-13H2,1-3H3,(H,24,26)(H2,21,22,23);1H
InChIKeyFWPSXROOGOHGGV-UHFFFAOYSA-N
MW555.30 g/mol
LogP3.67
Rot. Bonds10

About N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide

N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111713186) has the molecular formula C19H32BrIN4O2 and a molecular weight of 555.30 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID111713186
Molecular FormulaC19H32BrIN4O2
Molecular Weight555.30 g/mol
Exact Mass554.08
IUPAC NameN-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCCC(CCO)CN/C(=N/CC(=O)Nc1cc(Br)ccc1C)NCC.I
InChIInChI=1S/C19H31BrN4O2.HI/c1-4-6-15(9-10-25)12-22-19(21-5-2)23-13-18(26)24-17-11-16(20)8-7-14(17)3;/h7-8,11,15,25H,4-6,9-10,12-13H2,1-3H3,(H,24,26)(H2,21,22,23);1H
InChIKeyFWPSXROOGOHGGV-UHFFFAOYSA-N
XLogP3.67
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.30
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-[bis(ethylamino)methylideneamino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide
CID 110926492
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide
CID 111848758
N-(5-bromo-2-methylphenyl)-2-[[(tert-butylamino)-(ethylamino)methylidene]amino]acetamide
CID 110965742
N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 110944549
N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111716675
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]acetamide;hydroiodide
CID 111611749
N-tert-butyl-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide
CID 111711984
N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928144
2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111713189
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111178327
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713365
5-bromo-N-[2-(2-hydroxyethyl)pentyl]-2-methylbenzamide
CID 103725574

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide (CID 111713186) is N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide is CCCC(CCO)CN/C(=N/CC(=O)Nc1cc(Br)ccc1C)NCC.I.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is FWPSXROOGOHGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN4O2.HI/c1-4-6-15(9-10-25)12-22-19(21-5-2)23-13-18(26)24-17-11-16(20)8-7-14(17)3;/h7-8,11,15,25H,4-6,9-10,12-13H2,1-3H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide?
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 555.30 g/mol, XLogP of 3.67, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111713186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).