butyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate

C19H23N3O4 — CID 108843656

IUPACbutyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)N1CCOCC1
InChIInChI=1S/C19H23N3O4/c1-2-3-10-26-19(24)16-6-4-5-7-17(16)21-14-15(13-20)18(23)22-8-11-25-12-9-22/h4-7,14,21H,2-3,8-12H2,1H3/b15-14-
InChIKeyZDZTZFBCSJUOPL-PFONDFGASA-N
MW357.41 g/mol
LogP2.32
Rot. Bonds7

About butyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate

butyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108843656) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is butyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108843656
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Namebutyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)N1CCOCC1
InChIInChI=1S/C19H23N3O4/c1-2-3-10-26-19(24)16-6-4-5-7-17(16)21-14-15(13-20)18(23)22-8-11-25-12-9-22/h4-7,14,21H,2-3,8-12H2,1H3/b15-14-
InChIKeyZDZTZFBCSJUOPL-PFONDFGASA-N
XLogP2.32
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate
CID 108856056
pentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
CID 6293172
(Z)-3-(2-ethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843804
methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate
CID 108862234
butyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoate
CID 108839980
butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828459
butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
CID 108842913
butyl 2-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856004
butyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108848504
ethyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate
CID 108827071
(Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile
CID 108843552
butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108850369

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of butyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate (CID 108843656) is butyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for butyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate is CCCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)N1CCOCC1.
What is the InChIKey of butyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is ZDZTZFBCSJUOPL-PFONDFGASA-N. The full InChI is InChI=1S/C19H23N3O4/c1-2-3-10-26-19(24)16-6-4-5-7-17(16)21-14-15(13-20)18(23)22-8-11-25-12-9-22/h4-7,14,21H,2-3,8-12H2,1H3/b15-14-.
What are the key properties of butyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate?
butyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 357.41 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108843656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).