N-[4-amino-5-cyano-2-(oxolan-3-yloxy)phenyl]-4-(dimethylamino)but-2-enamide

C17H22N4O3 — CID 174700400

IUPACN-[4-amino-5-cyano-2-(oxolan-3-yloxy)phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1cc(C#N)c(N)cc1OC1CCOC1
InChIInChI=1S/C17H22N4O3/c1-21(2)6-3-4-17(22)20-15-8-12(10-18)14(19)9-16(15)24-13-5-7-23-11-13/h3-4,8-9,13H,5-7,11,19H2,1-2H3,(H,20,22)
InChIKeyMJAWKGAKNLLTRO-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.36
Rot. Bonds6

About N-[4-amino-5-cyano-2-(oxolan-3-yloxy)phenyl]-4-(dimethylamino)but-2-enamide

N-[4-amino-5-cyano-2-(oxolan-3-yloxy)phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 174700400) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[4-amino-5-cyano-2-(oxolan-3-yloxy)phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[4-amino-5-cyano-2-(oxolan-3-yloxy)phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID174700400
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC NameN-[4-amino-5-cyano-2-(oxolan-3-yloxy)phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1cc(C#N)c(N)cc1OC1CCOC1
InChIInChI=1S/C17H22N4O3/c1-21(2)6-3-4-17(22)20-15-8-12(10-18)14(19)9-16(15)24-13-5-7-23-11-13/h3-4,8-9,13H,5-7,11,19H2,1-2H3,(H,20,22)
InChIKeyMJAWKGAKNLLTRO-UHFFFAOYSA-N
XLogP1.36
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-cyano-4-(dimethylaminomethylideneamino)-2-[(3S)-oxolan-3-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide
CID 118972041
(E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 89496189
N-[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123809351
N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123316787
(E)-N-[4-[4-[(4-tert-butylphenyl)methoxy]-3-chloroanilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 89496251
N-[2-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 91019719
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide
CID 146255801
(E)-N-[4-(3-chloro-4-fluoroanilino)-6-[(3R)-oxolan-3-yl]oxyquinazolin-7-yl]-4-(dimethylamino)but-2-enamide
CID 162657752
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 97041548
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[1-hydroxyethyl(methyl)amino]but-2-enamide
CID 89496186
(E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 141300608
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide
CID 129199353

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-cyano-2-(oxolan-3-yloxy)phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[4-amino-5-cyano-2-(oxolan-3-yloxy)phenyl]-4-(dimethylamino)but-2-enamide (CID 174700400) is N-[4-amino-5-cyano-2-(oxolan-3-yloxy)phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[4-amino-5-cyano-2-(oxolan-3-yloxy)phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[4-amino-5-cyano-2-(oxolan-3-yloxy)phenyl]-4-(dimethylamino)but-2-enamide is CN(C)CC=CC(=O)Nc1cc(C#N)c(N)cc1OC1CCOC1.
What is the InChIKey of N-[4-amino-5-cyano-2-(oxolan-3-yloxy)phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is MJAWKGAKNLLTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-21(2)6-3-4-17(22)20-15-8-12(10-18)14(19)9-16(15)24-13-5-7-23-11-13/h3-4,8-9,13H,5-7,11,19H2,1-2H3,(H,20,22).
What are the key properties of N-[4-amino-5-cyano-2-(oxolan-3-yloxy)phenyl]-4-(dimethylamino)but-2-enamide?
N-[4-amino-5-cyano-2-(oxolan-3-yloxy)phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 330.39 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-cyano-2-(oxolan-3-yloxy)phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 174700400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).