(E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide

C20H28N4O3 — CID 144927766

IUPAC(E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
SMILESCC(C)(CO)NC(=O)/C(C#N)=C/c1ccc(NCCN2CCOCC2)cc1
InChIInChI=1S/C20H28N4O3/c1-20(2,15-25)23-19(26)17(14-21)13-16-3-5-18(6-4-16)22-7-8-24-9-11-27-12-10-24/h3-6,13,22,25H,7-12,15H2,1-2H3,(H,23,26)/b17-13+
InChIKeyKCNLRWJAKIUAFX-GHRIWEEISA-N
MW372.47 g/mol
LogP1.22
Rot. Bonds8

About (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide

(E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide (PubChem CID 144927766) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
PubChem CID144927766
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name(E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
SMILESCC(C)(CO)NC(=O)/C(C#N)=C/c1ccc(NCCN2CCOCC2)cc1
InChIInChI=1S/C20H28N4O3/c1-20(2,15-25)23-19(26)17(14-21)13-16-3-5-18(6-4-16)22-7-8-24-9-11-27-12-10-24/h3-6,13,22,25H,7-12,15H2,1-2H3,(H,23,26)/b17-13+
InChIKeyKCNLRWJAKIUAFX-GHRIWEEISA-N
XLogP1.22
TPSA97.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 123851126
2-cyano-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 123571313
(E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 845852
(E)-2-cyano-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842847
(E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 146520215
3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 3319779
2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide
CID 123343494
N'-(1-hydroxy-2-methylpropan-2-yl)-N-(2-morpholin-4-ylethyl)oxamide
CID 108517619
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 82108558
2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 3140310
(E)-2-cyano-N-methyl-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide
CID 144928024
(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 144927992

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide (CID 144927766) is (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide is CC(C)(CO)NC(=O)/C(C#N)=C/c1ccc(NCCN2CCOCC2)cc1.
What is the InChIKey of (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide?
The InChIKey is KCNLRWJAKIUAFX-GHRIWEEISA-N. The full InChI is InChI=1S/C20H28N4O3/c1-20(2,15-25)23-19(26)17(14-21)13-16-3-5-18(6-4-16)22-7-8-24-9-11-27-12-10-24/h3-6,13,22,25H,7-12,15H2,1-2H3,(H,23,26)/b17-13+.
What are the key properties of (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide?
(E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide has a molecular weight of 372.47 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 144927766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).