2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate

C22H19N3O3 — CID 155655946

IUPAC2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(C#N)=C1Nc2ccccc2-c2ccccc21
InChIInChI=1S/C22H19N3O3/c1-14(2)22(27)28-12-11-24-21(26)18(13-23)20-17-9-4-3-7-15(17)16-8-5-6-10-19(16)25-20/h3-10,25H,1,11-12H2,2H3,(H,24,26)
InChIKeyMLCFIWNLRNDXCO-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.25
Rot. Bonds5

About 2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate

2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 155655946) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID155655946
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(C#N)=C1Nc2ccccc2-c2ccccc21
InChIInChI=1S/C22H19N3O3/c1-14(2)22(27)28-12-11-24-21(26)18(13-23)20-17-9-4-3-7-15(17)16-8-5-6-10-19(16)25-20/h3-10,25H,1,11-12H2,2H3,(H,24,26)
InChIKeyMLCFIWNLRNDXCO-UHFFFAOYSA-N
XLogP3.25
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
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

2-[[2-(10H-anthracen-9-ylidene)-2-cyanoacetyl]amino]ethyl 2-methylprop-2-enoate
CID 158492828
2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 139451594
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
3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate
CID 169065588
2-[[(2E)-2-cyano-2-(1H-1,9-phenanthrolin-2-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 155434700
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
N-[2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl]-2-methylprop-2-enamide
CID 139451574
2-[[(E)-2-cyano-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoyl]amino]ethyl 2-methylprop-2-enoate
CID 58975667
2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate
CID 76619861
2-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 18000331

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate (CID 155655946) is 2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)C(C#N)=C1Nc2ccccc2-c2ccccc21.
What is the InChIKey of 2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is MLCFIWNLRNDXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-14(2)22(27)28-12-11-24-21(26)18(13-23)20-17-9-4-3-7-15(17)16-8-5-6-10-19(16)25-20/h3-10,25H,1,11-12H2,2H3,(H,24,26).
What are the key properties of 2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate?
2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 373.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155655946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).