(E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide

C20H27N3O2 — CID 845852

IUPAC(E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C(\C#N)C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C20H27N3O2/c1-20(2,3)18-6-4-16(5-7-18)14-17(15-21)19(24)22-8-9-23-10-12-25-13-11-23/h4-7,14H,8-13H2,1-3H3,(H,22,24)/b17-14+
InChIKeyWLFSFLWVQPWIAA-SAPNQHFASA-N
MW341.46 g/mol
LogP2.34
Rot. Bonds5

About (E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide

(E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide (PubChem CID 845852) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
PubChem CID845852
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C(\C#N)C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C20H27N3O2/c1-20(2,3)18-6-4-16(5-7-18)14-17(15-21)19(24)22-8-9-23-10-12-25-13-11-23/h4-7,14H,8-13H2,1-3H3,(H,22,24)/b17-14+
InChIKeyWLFSFLWVQPWIAA-SAPNQHFASA-N
XLogP2.34
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 3319779
(E)-2-cyano-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842847
2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 3140310
(E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 144927766
N'-(4-tert-butylphenyl)-N-(2-morpholin-4-ylethyl)oxamide
CID 108517566
(E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide
CID 146025171
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
3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 3749505
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862997
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108862908
(E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 6076999
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7939516

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide (CID 845852) is (E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide is CC(C)(C)c1ccc(/C=C(\C#N)C(=O)NCCN2CCOCC2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The InChIKey is WLFSFLWVQPWIAA-SAPNQHFASA-N. The full InChI is InChI=1S/C20H27N3O2/c1-20(2,3)18-6-4-16(5-7-18)14-17(15-21)19(24)22-8-9-23-10-12-25-13-11-23/h4-7,14H,8-13H2,1-3H3,(H,22,24)/b17-14+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide has a molecular weight of 341.46 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 845852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).