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

C24H27N3O4 — CID 108856189

IUPACbutyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NCCc1cccc(OC)c1
InChIInChI=1S/C24H27N3O4/c1-3-4-14-31-24(29)21-10-5-6-11-22(21)27-23(28)19(16-25)17-26-13-12-18-8-7-9-20(15-18)30-2/h5-11,15,17,26H,3-4,12-14H2,1-2H3,(H,27,28)/b19-17-
InChIKeyQHQWBZCDSLVJHO-ZPHPHTNESA-N
MW421.50 g/mol
LogP3.83
Rot. Bonds11

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

butyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate (PubChem CID 108856189) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is butyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate
PubChem CID108856189
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namebutyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NCCc1cccc(OC)c1
InChIInChI=1S/C24H27N3O4/c1-3-4-14-31-24(29)21-10-5-6-11-22(21)27-23(28)19(16-25)17-26-13-12-18-8-7-9-20(15-18)30-2/h5-11,15,17,26H,3-4,12-14H2,1-2H3,(H,27,28)/b19-17-
InChIKeyQHQWBZCDSLVJHO-ZPHPHTNESA-N
XLogP3.83
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
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-[2-(3-methoxyphenyl)ethylamino]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

butyl 2-[[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108856190
butyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108856193
butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate
CID 108855858
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-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate
CID 3250064
butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108850369
ethyl 2-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827207
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108823850
butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828459
methyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851437
butyl 2-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856004

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
The IUPAC name of butyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate (CID 108856189) is butyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
The canonical SMILES for butyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NCCc1cccc(OC)c1.
What is the InChIKey of butyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
The InChIKey is QHQWBZCDSLVJHO-ZPHPHTNESA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-4-14-31-24(29)21-10-5-6-11-22(21)27-23(28)19(16-25)17-26-13-12-18-8-7-9-20(15-18)30-2/h5-11,15,17,26H,3-4,12-14H2,1-2H3,(H,27,28)/b19-17-.
What are the key properties of butyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate?
butyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate has a molecular weight of 421.50 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108856189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).