(E)-6,6-dicyano-5-[4-(dimethylamino)phenyl]-6-morpholin-4-ylhex-2-enoic acid

C20H24N4O3 — CID 175191026

IUPAC(E)-6,6-dicyano-5-[4-(dimethylamino)phenyl]-6-morpholin-4-ylhex-2-enoic acid
SMILESCN(C)c1ccc(C(C/C=C/C(=O)O)C(C#N)(C#N)N2CCOCC2)cc1
InChIInChI=1S/C20H24N4O3/c1-23(2)17-8-6-16(7-9-17)18(4-3-5-19(25)26)20(14-21,15-22)24-10-12-27-13-11-24/h3,5-9,18H,4,10-13H2,1-2H3,(H,25,26)/b5-3+
InChIKeyUNPDINAKTSWMLU-HWKANZROSA-N
MW368.44 g/mol
LogP1.99
Rot. Bonds7

About (E)-6,6-dicyano-5-[4-(dimethylamino)phenyl]-6-morpholin-4-ylhex-2-enoic acid

(E)-6,6-dicyano-5-[4-(dimethylamino)phenyl]-6-morpholin-4-ylhex-2-enoic acid (PubChem CID 175191026) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (E)-6,6-dicyano-5-[4-(dimethylamino)phenyl]-6-morpholin-4-ylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-6,6-dicyano-5-[4-(dimethylamino)phenyl]-6-morpholin-4-ylhex-2-enoic acid
PubChem CID175191026
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(E)-6,6-dicyano-5-[4-(dimethylamino)phenyl]-6-morpholin-4-ylhex-2-enoic acid
SMILESCN(C)c1ccc(C(C/C=C/C(=O)O)C(C#N)(C#N)N2CCOCC2)cc1
InChIInChI=1S/C20H24N4O3/c1-23(2)17-8-6-16(7-9-17)18(4-3-5-19(25)26)20(14-21,15-22)24-10-12-27-13-11-24/h3,5-9,18H,4,10-13H2,1-2H3,(H,25,26)/b5-3+
InChIKeyUNPDINAKTSWMLU-HWKANZROSA-N
XLogP1.99
TPSA100.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-6,6-dicyano-5-[4-(dimethylamino)phenyl]-6-morpholin-4-ylhex-2-enoic acid 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

4-(3,3-dimethyl-1-morpholin-4-ylbutan-2-yl)-N,N-dimethylaniline
CID 59746476
3-[4-(dimethylamino)phenyl]-2-methyl-2-morpholin-4-ylpropanenitrile
CID 82093562
6,6-dicyano-5-methyl-6-morpholin-4-ylhexanoic acid
CID 175916350
(E)-4-[4-(dimethylamino)anilino]but-2-enoic acid
CID 103239361
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-prop-2-enyloxamide
CID 7644877
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methylpropanamide
CID 7496860
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-(2-methylpropyl)oxamide
CID 7645033
2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile
CID 15883913
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-methylbutanamide
CID 7496780
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]butanamide
CID 7496635
N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-phenylbutanamide
CID 110420650
2-methyl-2-morpholin-4-yl-3-phenylpropanenitrile
CID 82081834

Frequently Asked Questions

What is the IUPAC name of (E)-6,6-dicyano-5-[4-(dimethylamino)phenyl]-6-morpholin-4-ylhex-2-enoic acid?
The IUPAC name of (E)-6,6-dicyano-5-[4-(dimethylamino)phenyl]-6-morpholin-4-ylhex-2-enoic acid (CID 175191026) is (E)-6,6-dicyano-5-[4-(dimethylamino)phenyl]-6-morpholin-4-ylhex-2-enoic acid.
What is the SMILES notation for (E)-6,6-dicyano-5-[4-(dimethylamino)phenyl]-6-morpholin-4-ylhex-2-enoic acid?
The canonical SMILES for (E)-6,6-dicyano-5-[4-(dimethylamino)phenyl]-6-morpholin-4-ylhex-2-enoic acid is CN(C)c1ccc(C(C/C=C/C(=O)O)C(C#N)(C#N)N2CCOCC2)cc1.
What is the InChIKey of (E)-6,6-dicyano-5-[4-(dimethylamino)phenyl]-6-morpholin-4-ylhex-2-enoic acid?
The InChIKey is UNPDINAKTSWMLU-HWKANZROSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-23(2)17-8-6-16(7-9-17)18(4-3-5-19(25)26)20(14-21,15-22)24-10-12-27-13-11-24/h3,5-9,18H,4,10-13H2,1-2H3,(H,25,26)/b5-3+.
What are the key properties of (E)-6,6-dicyano-5-[4-(dimethylamino)phenyl]-6-morpholin-4-ylhex-2-enoic acid?
(E)-6,6-dicyano-5-[4-(dimethylamino)phenyl]-6-morpholin-4-ylhex-2-enoic acid has a molecular weight of 368.44 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6-dicyano-5-[4-(dimethylamino)phenyl]-6-morpholin-4-ylhex-2-enoic acid is sourced from PubChem (CID 175191026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).