2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide

C25H38N4O3 — CID 123851126

IUPAC2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
SMILESCC(C)(CCOC(C)(C)C)NC(=O)C(C#N)=Cc1ccc(NCCN2CCOCC2)cc1
InChIInChI=1S/C25H38N4O3/c1-24(2,3)32-15-10-25(4,5)28-23(30)21(19-26)18-20-6-8-22(9-7-20)27-11-12-29-13-16-31-17-14-29/h6-9,18,27H,10-17H2,1-5H3,(H,28,30)
InChIKeyQCEUDTWQTBAEEW-UHFFFAOYSA-N
MW442.60 g/mol
LogP3.44
Rot. Bonds10

About 2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide

2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide (PubChem CID 123851126) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
PubChem CID123851126
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
SMILESCC(C)(CCOC(C)(C)C)NC(=O)C(C#N)=Cc1ccc(NCCN2CCOCC2)cc1
InChIInChI=1S/C25H38N4O3/c1-24(2,3)32-15-10-25(4,5)28-23(30)21(19-26)18-20-6-8-22(9-7-20)27-11-12-29-13-16-31-17-14-29/h6-9,18,27H,10-17H2,1-5H3,(H,28,30)
InChIKeyQCEUDTWQTBAEEW-UHFFFAOYSA-N
XLogP3.44
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.44
H-Bond Donors ≤ 52
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-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 123571313
(E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 144927766
(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
3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 3319779
(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
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
2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide
CID 123343494
(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 144927992
(E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide
CID 122683993
1-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-(4-morpholin-4-ylphenyl)ethenesulfonamide
CID 123427840
2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 3140310

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide?
The IUPAC name of 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) is 2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide is CC(C)(CCOC(C)(C)C)NC(=O)C(C#N)=Cc1ccc(NCCN2CCOCC2)cc1.
What is the InChIKey of 2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide?
The InChIKey is QCEUDTWQTBAEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-24(2,3)32-15-10-25(4,5)28-23(30)21(19-26)18-20-6-8-22(9-7-20)27-11-12-29-13-16-31-17-14-29/h6-9,18,27H,10-17H2,1-5H3,(H,28,30).
What are the key properties of 2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide?
2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide has a molecular weight of 442.60 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 123851126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).