1-[2-[(Z)-2-acetamido-3-oxobut-1-enyl]-5-carbamimidoylphenoxy]propan-2-yl-methylazanide;tungsten

C17H23N4O3W- — CID 59072832

IUPAC1-[2-[(Z)-2-acetamido-3-oxobut-1-enyl]-5-carbamimidoylphenoxy]propan-2-yl-methylazanide;tungsten
SMILES[H]/N=C(\N)c1ccc(/C=C(\NC(C)=O)C(C)=O)c(OCC(C)[N-]C)c1.[W]
InChIInChI=1S/C17H23N4O3.W/c1-10(20-4)9-24-16-8-14(17(18)19)6-5-13(16)7-15(11(2)22)21-12(3)23;/h5-8,10H,9H2,1-4H3,(H3,18,19)(H,21,23);/q-1;/b15-7-;
InChIKeyWBXLMOPCFUFIMK-DFPPEFKWSA-N
MW515.24 g/mol
LogP1.80
Rot. Bonds8

About 1-[2-[(Z)-2-acetamido-3-oxobut-1-enyl]-5-carbamimidoylphenoxy]propan-2-yl-methylazanide;tungsten

1-[2-[(Z)-2-acetamido-3-oxobut-1-enyl]-5-carbamimidoylphenoxy]propan-2-yl-methylazanide;tungsten (PubChem CID 59072832) has the molecular formula C17H23N4O3W- and a molecular weight of 515.24 g/mol. Its IUPAC name is 1-[2-[(Z)-2-acetamido-3-oxobut-1-enyl]-5-carbamimidoylphenoxy]propan-2-yl-methylazanide;tungsten.

Molecular Properties

Compound Name1-[2-[(Z)-2-acetamido-3-oxobut-1-enyl]-5-carbamimidoylphenoxy]propan-2-yl-methylazanide;tungsten
PubChem CID59072832
Molecular FormulaC17H23N4O3W-
Molecular Weight515.24 g/mol
Exact Mass515.13
IUPAC Name1-[2-[(Z)-2-acetamido-3-oxobut-1-enyl]-5-carbamimidoylphenoxy]propan-2-yl-methylazanide;tungsten
SMILES[H]/N=C(\N)c1ccc(/C=C(\NC(C)=O)C(C)=O)c(OCC(C)[N-]C)c1.[W]
InChIInChI=1S/C17H23N4O3.W/c1-10(20-4)9-24-16-8-14(17(18)19)6-5-13(16)7-15(11(2)22)21-12(3)23;/h5-8,10H,9H2,1-4H3,(H3,18,19)(H,21,23);/q-1;/b15-7-;
InChIKeyWBXLMOPCFUFIMK-DFPPEFKWSA-N
XLogP1.80
TPSA119.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.24
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-[4-carbamimidoyl-2-[2-(methylamino)propoxy]phenyl]-3-oxobut-1-en-2-yl]acetamide
CID 59072833
methyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate
CID 89260109
(3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid
CID 59749371
3-fluoro-4-(2-methylpropoxy)benzenecarboximidamide;hydrochloride
CID 82253205
3-(2,2-difluoroethoxy)-4-methylbenzenecarboximidamide
CID 107657141
3-chloro-4-(3-methylbutoxy)benzenecarboximidamide
CID 61388930
(4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate
CID 13178457
3-methyl-4-propan-2-yloxybenzenecarboximidamide
CID 60929364
3-(difluoromethoxy)-4-methylbenzenecarboximidamide
CID 107657251
(E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid
CID 119091443
3-bromo-4-(4-methylpentoxy)benzenecarboximidamide
CID 82799328
4-(3-carbamimidoylphenyl)but-3-enoic acid
CID 170483511

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(Z)-2-acetamido-3-oxobut-1-enyl]-5-carbamimidoylphenoxy]propan-2-yl-methylazanide;tungsten?
The IUPAC name of 1-[2-[(Z)-2-acetamido-3-oxobut-1-enyl]-5-carbamimidoylphenoxy]propan-2-yl-methylazanide;tungsten (CID 59072832) is 1-[2-[(Z)-2-acetamido-3-oxobut-1-enyl]-5-carbamimidoylphenoxy]propan-2-yl-methylazanide;tungsten.
What is the SMILES notation for 1-[2-[(Z)-2-acetamido-3-oxobut-1-enyl]-5-carbamimidoylphenoxy]propan-2-yl-methylazanide;tungsten?
The canonical SMILES for 1-[2-[(Z)-2-acetamido-3-oxobut-1-enyl]-5-carbamimidoylphenoxy]propan-2-yl-methylazanide;tungsten is [H]/N=C(\N)c1ccc(/C=C(\NC(C)=O)C(C)=O)c(OCC(C)[N-]C)c1.[W].
What is the InChIKey of 1-[2-[(Z)-2-acetamido-3-oxobut-1-enyl]-5-carbamimidoylphenoxy]propan-2-yl-methylazanide;tungsten?
The InChIKey is WBXLMOPCFUFIMK-DFPPEFKWSA-N. The full InChI is InChI=1S/C17H23N4O3.W/c1-10(20-4)9-24-16-8-14(17(18)19)6-5-13(16)7-15(11(2)22)21-12(3)23;/h5-8,10H,9H2,1-4H3,(H3,18,19)(H,21,23);/q-1;/b15-7-;.
What are the key properties of 1-[2-[(Z)-2-acetamido-3-oxobut-1-enyl]-5-carbamimidoylphenoxy]propan-2-yl-methylazanide;tungsten?
1-[2-[(Z)-2-acetamido-3-oxobut-1-enyl]-5-carbamimidoylphenoxy]propan-2-yl-methylazanide;tungsten has a molecular weight of 515.24 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(Z)-2-acetamido-3-oxobut-1-enyl]-5-carbamimidoylphenoxy]propan-2-yl-methylazanide;tungsten is sourced from PubChem (CID 59072832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).