butyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate

C24H27N3O3 — CID 108856193

IUPACbutyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NCCc1ccc(C)cc1
InChIInChI=1S/C24H27N3O3/c1-3-4-15-30-24(29)21-7-5-6-8-22(21)27-23(28)20(16-25)17-26-14-13-19-11-9-18(2)10-12-19/h5-12,17,26H,3-4,13-15H2,1-2H3,(H,27,28)/b20-17-
InChIKeyQEGIWHWYQLNJQC-JZJYNLBNSA-N
MW405.50 g/mol
LogP4.13
Rot. Bonds10

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

butyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate (PubChem CID 108856193) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is butyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
PubChem CID108856193
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Namebutyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NCCc1ccc(C)cc1
InChIInChI=1S/C24H27N3O3/c1-3-4-15-30-24(29)21-7-5-6-8-22(21)27-23(28)20(16-25)17-26-14-13-19-11-9-18(2)10-12-19/h5-12,17,26H,3-4,13-15H2,1-2H3,(H,27,28)/b20-17-
InChIKeyQEGIWHWYQLNJQC-JZJYNLBNSA-N
XLogP4.13
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.13
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'}

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

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Related Compounds

butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate
CID 108855858
butyl 2-[[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108856190
butyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108856189
ethyl 2-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108826923
butyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108855949
butyl 2-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856004
butyl 2-[[(Z)-2-cyano-3-(2,2-diethoxyethylamino)prop-2-enoyl]amino]benzoate
CID 108856205
methyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851437
butyl 2-[[(Z)-2-cyano-3-(2-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate
CID 108855976
ethyl 2-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108827198
ethyl 2-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827207
butyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108855938

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
The IUPAC name of butyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate (CID 108856193) is butyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
The canonical SMILES for butyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NCCc1ccc(C)cc1.
What is the InChIKey of butyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
The InChIKey is QEGIWHWYQLNJQC-JZJYNLBNSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-3-4-15-30-24(29)21-7-5-6-8-22(21)27-23(28)20(16-25)17-26-14-13-19-11-9-18(2)10-12-19/h5-12,17,26H,3-4,13-15H2,1-2H3,(H,27,28)/b20-17-.
What are the key properties of butyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
butyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate has a molecular weight of 405.50 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108856193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).