N-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid

C22H19N3O6 — CID 175345081

IUPACN-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.N#CC(C(=O)NCC(N)=O)=C1c2ccccc2Oc2cccc(O)c21
InChIInChI=1S/C18H13N3O4.C4H6O2/c19-8-11(18(24)21-9-15(20)23)16-10-4-1-2-6-13(10)25-14-7-3-5-12(22)17(14)16;1-3(2)4(5)6/h1-7,22H,9H2,(H2,20,23)(H,21,24);1H2,2H3,(H,5,6)
InChIKeyXUQWYPKVQZBJED-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.07
Rot. Bonds4

About N-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid

N-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid (PubChem CID 175345081) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid
PubChem CID175345081
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC NameN-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.N#CC(C(=O)NCC(N)=O)=C1c2ccccc2Oc2cccc(O)c21
InChIInChI=1S/C18H13N3O4.C4H6O2/c19-8-11(18(24)21-9-15(20)23)16-10-4-1-2-6-13(10)25-14-7-3-5-12(22)17(14)16;1-3(2)4(5)6/h1-7,22H,9H2,(H2,20,23)(H,21,24);1H2,2H3,(H,5,6)
InChIKeyXUQWYPKVQZBJED-UHFFFAOYSA-N
XLogP2.07
TPSA162.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 139451600
N-[2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl]-2-methylprop-2-enamide
CID 139451574
2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 139451594
2-[[2-(10H-anthracen-9-ylidene)-2-cyanoacetyl]amino]ethyl 2-methylprop-2-enoate
CID 158492828
biphenylene;2-methylprop-2-enoic acid
CID 174864090
ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate
CID 139451593
(2Z)-2-cyano-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-2-thieno[2,3-b]thiochromen-4-ylideneacetamide
CID 155434714
2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate
CID 155655947
2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 155655946
dimethyl 2-xanthen-9-ylidenepropanedioate
CID 15263203
N-(2-amino-2-oxoethyl)-2-(2-hydroxyphenyl)acetamide
CID 78993716
2-(methylamino)acetamide;2-methylprop-2-enoic acid
CID 22182173

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid?
The IUPAC name of N-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid (CID 175345081) is N-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid?
The canonical SMILES for N-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid is C=C(C)C(=O)O.N#CC(C(=O)NCC(N)=O)=C1c2ccccc2Oc2cccc(O)c21.
What is the InChIKey of N-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid?
The InChIKey is XUQWYPKVQZBJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4.C4H6O2/c19-8-11(18(24)21-9-15(20)23)16-10-4-1-2-6-13(10)25-14-7-3-5-12(22)17(14)16;1-3(2)4(5)6/h1-7,22H,9H2,(H2,20,23)(H,21,24);1H2,2H3,(H,5,6).
What are the key properties of N-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid?
N-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid has a molecular weight of 421.41 g/mol, XLogP of 2.07, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-2-cyano-2-(1-hydroxyxanthen-9-ylidene)acetamide;2-methylprop-2-enoic acid is sourced from PubChem (CID 175345081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).