(2R)-N-[(2S)-3-methyl-1-(4-methylanilino)butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)pent-4-enamide

C23H35N3O3 — CID 59639350

IUPAC(2R)-N-[(2S)-3-methyl-1-(4-methylanilino)butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)pent-4-enamide
SMILESC=CCC(CC(=O)N1CCOCC1)C(=O)N[C@H](CNc1ccc(C)cc1)C(C)C
InChIInChI=1S/C23H35N3O3/c1-5-6-19(15-22(27)26-11-13-29-14-12-26)23(28)25-21(17(2)3)16-24-20-9-7-18(4)8-10-20/h5,7-10,17,19,21,24H,1,6,11-16H2,2-4H3,(H,25,28)/t19?,21-/m1/s1
InChIKeyARACBAMJKFFCAR-VGAJERRHSA-N
MW401.55 g/mol
LogP2.99
Rot. Bonds10

About (2R)-N-[(2S)-3-methyl-1-(4-methylanilino)butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)pent-4-enamide

(2R)-N-[(2S)-3-methyl-1-(4-methylanilino)butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)pent-4-enamide (PubChem CID 59639350) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is (2R)-N-[(2S)-3-methyl-1-(4-methylanilino)butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)pent-4-enamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-3-methyl-1-(4-methylanilino)butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)pent-4-enamide
PubChem CID59639350
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name(2R)-N-[(2S)-3-methyl-1-(4-methylanilino)butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)pent-4-enamide
SMILESC=CCC(CC(=O)N1CCOCC1)C(=O)N[C@H](CNc1ccc(C)cc1)C(C)C
InChIInChI=1S/C23H35N3O3/c1-5-6-19(15-22(27)26-11-13-29-14-12-26)23(28)25-21(17(2)3)16-24-20-9-7-18(4)8-10-20/h5,7-10,17,19,21,24H,1,6,11-16H2,2-4H3,(H,25,28)/t19?,21-/m1/s1
InChIKeyARACBAMJKFFCAR-VGAJERRHSA-N
XLogP2.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide
CID 44566072
(2R)-2-(2-cyclopentylethyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 11375955
(2S)-N-[(2S)-1-(4-methylanilino)propan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide
CID 59639297
2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
CID 44566073
3-[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-1-morpholin-4-ylbutan-1-one
CID 110901323
1-morpholin-4-yl-2-(4-prop-2-enoxyanilino)ethanone
CID 54821508
2-(4-methylphenyl)-N-(2-morpholin-4-yl-2-oxoethyl)acetamide
CID 110712382
methyl 4-[(2-morpholin-4-yl-2-oxoethyl)amino]benzoate
CID 26417352
(2R)-2-[(3-ethyl-3-hydroxycyclohexyl)methyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
CID 11387187
(2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
CID 11203065
formaldehyde;3-methyl-1-morpholin-4-ylbutan-1-one
CID 143869951
2-(4-methylsulfonylanilino)-1-morpholin-4-ylethanone
CID 28579517

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-3-methyl-1-(4-methylanilino)butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)pent-4-enamide?
The IUPAC name of (2R)-N-[(2S)-3-methyl-1-(4-methylanilino)butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)pent-4-enamide (CID 59639350) is (2R)-N-[(2S)-3-methyl-1-(4-methylanilino)butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)pent-4-enamide.
What is the SMILES notation for (2R)-N-[(2S)-3-methyl-1-(4-methylanilino)butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)pent-4-enamide?
The canonical SMILES for (2R)-N-[(2S)-3-methyl-1-(4-methylanilino)butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)pent-4-enamide is C=CCC(CC(=O)N1CCOCC1)C(=O)N[C@H](CNc1ccc(C)cc1)C(C)C.
What is the InChIKey of (2R)-N-[(2S)-3-methyl-1-(4-methylanilino)butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)pent-4-enamide?
The InChIKey is ARACBAMJKFFCAR-VGAJERRHSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-5-6-19(15-22(27)26-11-13-29-14-12-26)23(28)25-21(17(2)3)16-24-20-9-7-18(4)8-10-20/h5,7-10,17,19,21,24H,1,6,11-16H2,2-4H3,(H,25,28)/t19?,21-/m1/s1.
What are the key properties of (2R)-N-[(2S)-3-methyl-1-(4-methylanilino)butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)pent-4-enamide?
(2R)-N-[(2S)-3-methyl-1-(4-methylanilino)butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)pent-4-enamide has a molecular weight of 401.55 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-3-methyl-1-(4-methylanilino)butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)pent-4-enamide is sourced from PubChem (CID 59639350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).