[1-iodooxy-2-[methyl-[(E)-4-[4-(methylcarbamoyl)anilino]-4-oxobut-2-enyl]amino]ethylidene]oxidanium

C15H19IN3O4+ — CID 142531118

IUPAC[1-iodooxy-2-[methyl-[(E)-4-[4-(methylcarbamoyl)anilino]-4-oxobut-2-enyl]amino]ethylidene]oxidanium
SMILES[H]/[O+]=C(/CN(C)C/C=C/C(=O)Nc1ccc(C(=O)NC)cc1)OI
InChIInChI=1S/C15H18IN3O4/c1-17-15(22)11-5-7-12(8-6-11)18-13(20)4-3-9-19(2)10-14(21)23-16/h3-8H,9-10H2,1-2H3,(H,17,22)(H,18,20)/p+1/b4-3+
InChIKeyAKAMSZFSVUDQJZ-ONEGZZNKSA-O
MW432.24 g/mol
LogP1.34
Rot. Bonds7

About [1-iodooxy-2-[methyl-[(E)-4-[4-(methylcarbamoyl)anilino]-4-oxobut-2-enyl]amino]ethylidene]oxidanium

[1-iodooxy-2-[methyl-[(E)-4-[4-(methylcarbamoyl)anilino]-4-oxobut-2-enyl]amino]ethylidene]oxidanium (PubChem CID 142531118) has the molecular formula C15H19IN3O4+ and a molecular weight of 432.24 g/mol. Its IUPAC name is [1-iodooxy-2-[methyl-[(E)-4-[4-(methylcarbamoyl)anilino]-4-oxobut-2-enyl]amino]ethylidene]oxidanium.

Molecular Properties

Compound Name[1-iodooxy-2-[methyl-[(E)-4-[4-(methylcarbamoyl)anilino]-4-oxobut-2-enyl]amino]ethylidene]oxidanium
PubChem CID142531118
Molecular FormulaC15H19IN3O4+
Molecular Weight432.24 g/mol
Exact Mass432.04
IUPAC Name[1-iodooxy-2-[methyl-[(E)-4-[4-(methylcarbamoyl)anilino]-4-oxobut-2-enyl]amino]ethylidene]oxidanium
SMILES[H]/[O+]=C(/CN(C)C/C=C/C(=O)Nc1ccc(C(=O)NC)cc1)OI
InChIInChI=1S/C15H18IN3O4/c1-17-15(22)11-5-7-12(8-6-11)18-13(20)4-3-9-19(2)10-14(21)23-16/h3-8H,9-10H2,1-2H3,(H,17,22)(H,18,20)/p+1/b4-3+
InChIKeyAKAMSZFSVUDQJZ-ONEGZZNKSA-O
XLogP1.34
TPSA92.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.24
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(E)-4-(4-ethenylanilino)-4-oxobut-2-enyl]-methylamino]acetate
CID 144832754
4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride
CID 123561810
4-[[2-(dimethylamino)acetyl]amino]-N-methylbenzamide
CID 54843994
4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid
CID 163403948
4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656
N-cyclohexyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 135141538
N-methyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 9164572
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46557826
(E)-4-(dimethylamino)-N-(4-ethenylphenyl)but-2-enamide
CID 144832726
N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide
CID 46556757
(Z)-N-[4-(hydrazinecarbonyl)phenyl]but-2-enamide
CID 145382595

Frequently Asked Questions

What is the IUPAC name of [1-iodooxy-2-[methyl-[(E)-4-[4-(methylcarbamoyl)anilino]-4-oxobut-2-enyl]amino]ethylidene]oxidanium?
The IUPAC name of [1-iodooxy-2-[methyl-[(E)-4-[4-(methylcarbamoyl)anilino]-4-oxobut-2-enyl]amino]ethylidene]oxidanium (CID 142531118) is [1-iodooxy-2-[methyl-[(E)-4-[4-(methylcarbamoyl)anilino]-4-oxobut-2-enyl]amino]ethylidene]oxidanium.
What is the SMILES notation for [1-iodooxy-2-[methyl-[(E)-4-[4-(methylcarbamoyl)anilino]-4-oxobut-2-enyl]amino]ethylidene]oxidanium?
The canonical SMILES for [1-iodooxy-2-[methyl-[(E)-4-[4-(methylcarbamoyl)anilino]-4-oxobut-2-enyl]amino]ethylidene]oxidanium is [H]/[O+]=C(/CN(C)C/C=C/C(=O)Nc1ccc(C(=O)NC)cc1)OI.
What is the InChIKey of [1-iodooxy-2-[methyl-[(E)-4-[4-(methylcarbamoyl)anilino]-4-oxobut-2-enyl]amino]ethylidene]oxidanium?
The InChIKey is AKAMSZFSVUDQJZ-ONEGZZNKSA-O. The full InChI is InChI=1S/C15H18IN3O4/c1-17-15(22)11-5-7-12(8-6-11)18-13(20)4-3-9-19(2)10-14(21)23-16/h3-8H,9-10H2,1-2H3,(H,17,22)(H,18,20)/p+1/b4-3+.
What are the key properties of [1-iodooxy-2-[methyl-[(E)-4-[4-(methylcarbamoyl)anilino]-4-oxobut-2-enyl]amino]ethylidene]oxidanium?
[1-iodooxy-2-[methyl-[(E)-4-[4-(methylcarbamoyl)anilino]-4-oxobut-2-enyl]amino]ethylidene]oxidanium has a molecular weight of 432.24 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-iodooxy-2-[methyl-[(E)-4-[4-(methylcarbamoyl)anilino]-4-oxobut-2-enyl]amino]ethylidene]oxidanium is sourced from PubChem (CID 142531118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).