(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide

C21H25N3O2 — CID 144927939

IUPAC(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
SMILESCN(C)c1ccc2cc(/C=C(\C#N)C(=O)NC(C)(C)CCO)ccc2c1
InChIInChI=1S/C21H25N3O2/c1-21(2,9-10-25)23-20(26)18(14-22)12-15-5-6-17-13-19(24(3)4)8-7-16(17)11-15/h5-8,11-13,25H,9-10H2,1-4H3,(H,23,26)/b18-12+
InChIKeyOWKQQUCOZVUHPF-LDADJPATSA-N
MW351.45 g/mol
LogP3.09
Rot. Bonds6

About (E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide

(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide (PubChem CID 144927939) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
PubChem CID144927939
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
SMILESCN(C)c1ccc2cc(/C=C(\C#N)C(=O)NC(C)(C)CCO)ccc2c1
InChIInChI=1S/C21H25N3O2/c1-21(2,9-10-25)23-20(26)18(14-22)12-15-5-6-17-13-19(24(3)4)8-7-16(17)11-15/h5-8,11-13,25H,9-10H2,1-4H3,(H,23,26)/b18-12+
InChIKeyOWKQQUCOZVUHPF-LDADJPATSA-N
XLogP3.09
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide 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

(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane
CID 144928042
2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide
CID 123218866
(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 144927992
butan-1-ol;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-methylprop-2-enamide;2-methylpropane
CID 156709191
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 82108558
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide
CID 144928295
(Z)-N-carbamoyl-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 126256705
1-cyano-N-(2,3-dihydroxypropyl)-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide
CID 123814274
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide
CID 166868642
4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile
CID 4099815
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3671587

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide (CID 144927939) is (E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide is CN(C)c1ccc2cc(/C=C(\C#N)C(=O)NC(C)(C)CCO)ccc2c1.
What is the InChIKey of (E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The InChIKey is OWKQQUCOZVUHPF-LDADJPATSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-21(2,9-10-25)23-20(26)18(14-22)12-15-5-6-17-13-19(24(3)4)8-7-16(17)11-15/h5-8,11-13,25H,9-10H2,1-4H3,(H,23,26)/b18-12+.
What are the key properties of (E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide has a molecular weight of 351.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 144927939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).