2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate

C23H21N3O3 — CID 139451594

IUPAC2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(C#N)=C1c2ccccc2N(C)c2ccccc21
InChIInChI=1S/C23H21N3O3/c1-15(2)23(28)29-13-12-25-22(27)18(14-24)21-16-8-4-6-10-19(16)26(3)20-11-7-5-9-17(20)21/h4-11H,1,12-13H2,2-3H3,(H,25,27)
InChIKeyMITUGQXJSFMTLK-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.33
Rot. Bonds5

About 2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate

2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 139451594) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID139451594
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(C#N)=C1c2ccccc2N(C)c2ccccc21
InChIInChI=1S/C23H21N3O3/c1-15(2)23(28)29-13-12-25-22(27)18(14-24)21-16-8-4-6-10-19(16)26(3)20-11-7-5-9-17(20)21/h4-11H,1,12-13H2,2-3H3,(H,25,27)
InChIKeyMITUGQXJSFMTLK-UHFFFAOYSA-N
XLogP3.33
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl]-2-methylprop-2-enamide
CID 139451574
2-[[2-(10H-anthracen-9-ylidene)-2-cyanoacetyl]amino]ethyl 2-methylprop-2-enoate
CID 158492828
2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate
CID 155655947
2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 139451600
2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 155655946
3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate
CID 169065588
(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-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate
CID 76619861
CID 11130541
CID 11130541
2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 155434700
2-[[2-(3-butyl-1,3-benzoxazol-2-ylidene)-2-cyanoacetyl]amino]ethyl prop-2-enoate
CID 76619838
ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate
CID 139451593

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate (CID 139451594) is 2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)C(C#N)=C1c2ccccc2N(C)c2ccccc21.
What is the InChIKey of 2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is MITUGQXJSFMTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-15(2)23(28)29-13-12-25-22(27)18(14-24)21-16-8-4-6-10-19(16)26(3)20-11-7-5-9-17(20)21/h4-11H,1,12-13H2,2-3H3,(H,25,27).
What are the key properties of 2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate?
2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 387.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139451594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).