butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

C18H24N2O2 — CID 90475180

IUPACbutyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C(C#N)=C/c1ccc(N(CC)CC)cc1
InChIInChI=1S/C18H24N2O2/c1-4-7-12-22-18(21)16(14-19)13-15-8-10-17(11-9-15)20(5-2)6-3/h8-11,13H,4-7,12H2,1-3H3/b16-13+
InChIKeyIRYSONACDQXTSV-DTQAZKPQSA-N
MW300.40 g/mol
LogP3.78
Rot. Bonds8

About butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate (PubChem CID 90475180) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
PubChem CID90475180
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Namebutyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C(C#N)=C/c1ccc(N(CC)CC)cc1
InChIInChI=1S/C18H24N2O2/c1-4-7-12-22-18(21)16(14-19)13-15-8-10-17(11-9-15)20(5-2)6-3/h8-11,13H,4-7,12H2,1-3H3/b16-13+
InChIKeyIRYSONACDQXTSV-DTQAZKPQSA-N
XLogP3.78
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate 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 (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176
3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium
CID 3023173
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
[4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123934625
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
2-(2-propoxyethoxy)ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 71078788
6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 53381507
[2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123483711
2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate
CID 123696138

Frequently Asked Questions

What is the IUPAC name of butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The IUPAC name of butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate (CID 90475180) is butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The canonical SMILES for butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate is CCCCOC(=O)/C(C#N)=C/c1ccc(N(CC)CC)cc1.
What is the InChIKey of butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The InChIKey is IRYSONACDQXTSV-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-4-7-12-22-18(21)16(14-19)13-15-8-10-17(11-9-15)20(5-2)6-3/h8-11,13H,4-7,12H2,1-3H3/b16-13+.
What are the key properties of butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate has a molecular weight of 300.40 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 90475180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).