butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate

C25H28N4O4 — CID 108856056

IUPACbutyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccccc1N1CCOCC1
InChIInChI=1S/C25H28N4O4/c1-2-3-14-33-25(31)20-8-4-5-9-21(20)28-24(30)19(17-26)18-27-22-10-6-7-11-23(22)29-12-15-32-16-13-29/h4-11,18,27H,2-3,12-16H2,1H3,(H,28,30)/b19-18-
InChIKeyVZGTXWNLZUHBRC-HNENSFHCSA-N
MW448.52 g/mol
LogP3.94
Rot. Bonds9

About butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate

butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate (PubChem CID 108856056) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate
PubChem CID108856056
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Namebutyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccccc1N1CCOCC1
InChIInChI=1S/C25H28N4O4/c1-2-3-14-33-25(31)20-8-4-5-9-21(20)28-24(30)19(17-26)18-27-22-10-6-7-11-23(22)29-12-15-32-16-13-29/h4-11,18,27H,2-3,12-16H2,1H3,(H,28,30)/b19-18-
InChIKeyVZGTXWNLZUHBRC-HNENSFHCSA-N
XLogP3.94
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate
CID 108827071
butyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
CID 108843656
butyl 2-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856004
(Z)-2-cyano-N-(2-hydroxyphenyl)-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108855310
butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate
CID 108855858
(Z)-2-cyano-3-(2-morpholin-4-ylanilino)-N-propylprop-2-enamide
CID 108820360
butyl 2-[[(Z)-3-(3-bromoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856079
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108827444
butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
CID 108842913
butyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108855938
ethyl 2-[[(Z)-2-cyano-3-morpholin-4-ylprop-2-enoyl]amino]benzoate
CID 108826936
butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828459

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate?
The IUPAC name of butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate (CID 108856056) is butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate?
The canonical SMILES for butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccccc1N1CCOCC1.
What is the InChIKey of butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate?
The InChIKey is VZGTXWNLZUHBRC-HNENSFHCSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-2-3-14-33-25(31)20-8-4-5-9-21(20)28-24(30)19(17-26)18-27-22-10-6-7-11-23(22)29-12-15-32-16-13-29/h4-11,18,27H,2-3,12-16H2,1H3,(H,28,30)/b19-18-.
What are the key properties of butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate?
butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate has a molecular weight of 448.52 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108856056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).