2-cyano-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide

C26H40N4O3 — CID 123571313

IUPAC2-cyano-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
SMILESCCC(C)(CCOC(C)(C)C)NC(=O)C(C#N)=Cc1ccc(NCCN2CCOCC2)cc1
InChIInChI=1S/C26H40N4O3/c1-6-26(5,11-16-33-25(2,3)4)29-24(31)22(20-27)19-21-7-9-23(10-8-21)28-12-13-30-14-17-32-18-15-30/h7-10,19,28H,6,11-18H2,1-5H3,(H,29,31)
InChIKeyOUIOGVZAGPHGTO-UHFFFAOYSA-N
MW456.63 g/mol
LogP3.83
Rot. Bonds11

About 2-cyano-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide

2-cyano-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide (PubChem CID 123571313) has the molecular formula C26H40N4O3 and a molecular weight of 456.63 g/mol. Its IUPAC name is 2-cyano-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
PubChem CID123571313
Molecular FormulaC26H40N4O3
Molecular Weight456.63 g/mol
Exact Mass456.31
IUPAC Name2-cyano-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
SMILESCCC(C)(CCOC(C)(C)C)NC(=O)C(C#N)=Cc1ccc(NCCN2CCOCC2)cc1
InChIInChI=1S/C26H40N4O3/c1-6-26(5,11-16-33-25(2,3)4)29-24(31)22(20-27)19-21-7-9-23(10-8-21)28-12-13-30-14-17-32-18-15-30/h7-10,19,28H,6,11-18H2,1-5H3,(H,29,31)
InChIKeyOUIOGVZAGPHGTO-UHFFFAOYSA-N
XLogP3.83
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 53.83
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-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 123851126
(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-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide
CID 123343494
(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-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
2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 3140310
2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-[4-(2-morpholin-4-ylethylamino)phenyl]pyridine-3-carbonitrile
CID 123516424
(E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 17379835

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide?
The IUPAC name of 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) is 2-cyano-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide is CCC(C)(CCOC(C)(C)C)NC(=O)C(C#N)=Cc1ccc(NCCN2CCOCC2)cc1.
What is the InChIKey of 2-cyano-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide?
The InChIKey is OUIOGVZAGPHGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O3/c1-6-26(5,11-16-33-25(2,3)4)29-24(31)22(20-27)19-21-7-9-23(10-8-21)28-12-13-30-14-17-32-18-15-30/h7-10,19,28H,6,11-18H2,1-5H3,(H,29,31).
What are the key properties of 2-cyano-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide?
2-cyano-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide has a molecular weight of 456.63 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 123571313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).