(E)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide

C22H29N3O2S — CID 110304311

IUPAC(E)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
SMILESC/C(=C\c1cccs1)C(=O)NCC(c1ccc(N(C)C)cc1)N1CCOCC1
InChIInChI=1S/C22H29N3O2S/c1-17(15-20-5-4-14-28-20)22(26)23-16-21(25-10-12-27-13-11-25)18-6-8-19(9-7-18)24(2)3/h4-9,14-15,21H,10-13,16H2,1-3H3,(H,23,26)/b17-15+
InChIKeyNUOMLIQYBBJNIM-BMRADRMJSA-N
MW399.56 g/mol
LogP3.41
Rot. Bonds7

About (E)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide

(E)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide (PubChem CID 110304311) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is (E)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
PubChem CID110304311
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name(E)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
SMILESC/C(=C\c1cccs1)C(=O)NCC(c1ccc(N(C)C)cc1)N1CCOCC1
InChIInChI=1S/C22H29N3O2S/c1-17(15-20-5-4-14-28-20)22(26)23-16-21(25-10-12-27-13-11-25)18-6-8-19(9-7-18)24(2)3/h4-9,14-15,21H,10-13,16H2,1-3H3,(H,23,26)/b17-15+
InChIKeyNUOMLIQYBBJNIM-BMRADRMJSA-N
XLogP3.41
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-(2-methylpropyl)oxamide
CID 7645033
(E)-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 110302966
2-(4-acetylpiperazin-1-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-oxoacetamide
CID 7192728
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-prop-2-enyloxamide
CID 7644877
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-(2-hydroxyethyl)oxamide
CID 7644905
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-(2-phenylethyl)oxamide
CID 7645008
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methylpropanamide
CID 7496860
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-(2-methoxyethyl)oxamide
CID 7644897
N'-(2-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
CID 18583650
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 7644864
N'-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 18583629
N-[2-(diethylamino)ethyl]-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
CID 7644835

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide (CID 110304311) is (E)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide is C/C(=C\c1cccs1)C(=O)NCC(c1ccc(N(C)C)cc1)N1CCOCC1.
What is the InChIKey of (E)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide?
The InChIKey is NUOMLIQYBBJNIM-BMRADRMJSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-17(15-20-5-4-14-28-20)22(26)23-16-21(25-10-12-27-13-11-25)18-6-8-19(9-7-18)24(2)3/h4-9,14-15,21H,10-13,16H2,1-3H3,(H,23,26)/b17-15+.
What are the key properties of (E)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide?
(E)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide has a molecular weight of 399.56 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 110304311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).