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

C16H26BrIN4O — CID 110944549

IUPACN-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cc(Br)ccc1C)NC(C)CC.I
InChIInChI=1S/C16H25BrN4O.HI/c1-5-12(4)20-16(18-6-2)19-10-15(22)21-14-9-13(17)8-7-11(14)3;/h7-9,12H,5-6,10H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyTUJZOWGLNMLUKT-UHFFFAOYSA-N
MW497.22 g/mol
LogP3.67
Rot. Bonds6

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

N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110944549) has the molecular formula C16H26BrIN4O and a molecular weight of 497.22 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110944549
Molecular FormulaC16H26BrIN4O
Molecular Weight497.22 g/mol
Exact Mass496.03
IUPAC NameN-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cc(Br)ccc1C)NC(C)CC.I
InChIInChI=1S/C16H25BrN4O.HI/c1-5-12(4)20-16(18-6-2)19-10-15(22)21-14-9-13(17)8-7-11(14)3;/h7-9,12H,5-6,10H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyTUJZOWGLNMLUKT-UHFFFAOYSA-N
XLogP3.67
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.22
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[[(tert-butylamino)-(ethylamino)methylidene]amino]acetamide
CID 110965742
N-(5-bromo-2-methylphenyl)-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110944547
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide
CID 111848758
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-(5-bromo-2-methylphenyl)-2-[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]acetamide;hydroiodide
CID 111713186
N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928144
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111178327
2-[[amino-(2-methylpropylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide
CID 111093213
N-(4-bromo-2-methylphenyl)-3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propanamide;hydroiodide
CID 111234464
(2R)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide
CID 94819863

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide (CID 110944549) is N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1cc(Br)ccc1C)NC(C)CC.I.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is TUJZOWGLNMLUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O.HI/c1-5-12(4)20-16(18-6-2)19-10-15(22)21-14-9-13(17)8-7-11(14)3;/h7-9,12H,5-6,10H2,1-4H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide?
N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 497.22 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110944549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).