(E)-3-(4-fluoro-3-methylphenyl)-4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pent-2-enamide

C21H30FN3O3 — CID 110625280

IUPAC(E)-3-(4-fluoro-3-methylphenyl)-4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pent-2-enamide
SMILESCc1cc(/C(=C/C(=O)NCC(=O)NCCN2CCOCC2)C(C)C)ccc1F
InChIInChI=1S/C21H30FN3O3/c1-15(2)18(17-4-5-19(22)16(3)12-17)13-20(26)24-14-21(27)23-6-7-25-8-10-28-11-9-25/h4-5,12-13,15H,6-11,14H2,1-3H3,(H,23,27)(H,24,26)/b18-13+
InChIKeyHADKUXNBNWXBHW-QGOAFFKASA-N
MW391.49 g/mol
LogP1.74
Rot. Bonds8

About (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pent-2-enamide

(E)-3-(4-fluoro-3-methylphenyl)-4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pent-2-enamide (PubChem CID 110625280) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluoro-3-methylphenyl)-4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pent-2-enamide
PubChem CID110625280
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Name(E)-3-(4-fluoro-3-methylphenyl)-4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pent-2-enamide
SMILESCc1cc(/C(=C/C(=O)NCC(=O)NCCN2CCOCC2)C(C)C)ccc1F
InChIInChI=1S/C21H30FN3O3/c1-15(2)18(17-4-5-19(22)16(3)12-17)13-20(26)24-14-21(27)23-6-7-25-8-10-28-11-9-25/h4-5,12-13,15H,6-11,14H2,1-3H3,(H,23,27)(H,24,26)/b18-13+
InChIKeyHADKUXNBNWXBHW-QGOAFFKASA-N
XLogP1.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-acetamidopropyl)-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide
CID 110630690
2-(2-methylphenyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]acetamide
CID 112991530
(E)-N-cyclopropyl-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide
CID 110406397
3-(4-fluorophenyl)-2-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]propanamide
CID 110305497
2-[(3-bromo-4-methylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)acetamide
CID 110305506
4-amino-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]benzamide
CID 119863887
3-bromo-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 103706316
(E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]prop-2-enamide
CID 110305494
4-methyl-4-(4-methylphenyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pentanamide
CID 110305480
2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]acetamide
CID 86933184
N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 110766797
(2S)-2-amino-3-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]butanamide;dihydrochloride
CID 119863888

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pent-2-enamide?
The IUPAC name of (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pent-2-enamide (CID 110625280) is (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pent-2-enamide.
What is the SMILES notation for (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pent-2-enamide?
The canonical SMILES for (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pent-2-enamide is Cc1cc(/C(=C/C(=O)NCC(=O)NCCN2CCOCC2)C(C)C)ccc1F.
What is the InChIKey of (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pent-2-enamide?
The InChIKey is HADKUXNBNWXBHW-QGOAFFKASA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-15(2)18(17-4-5-19(22)16(3)12-17)13-20(26)24-14-21(27)23-6-7-25-8-10-28-11-9-25/h4-5,12-13,15H,6-11,14H2,1-3H3,(H,23,27)(H,24,26)/b18-13+.
What are the key properties of (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pent-2-enamide?
(E)-3-(4-fluoro-3-methylphenyl)-4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pent-2-enamide has a molecular weight of 391.49 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoro-3-methylphenyl)-4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pent-2-enamide is sourced from PubChem (CID 110625280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).