(4R,5S)-2,5-dimethyl-4-(4-morpholin-4-ylanilino)cyclopent-2-en-1-one

C17H22N2O2 — CID 53243649

IUPAC(4R,5S)-2,5-dimethyl-4-(4-morpholin-4-ylanilino)cyclopent-2-en-1-one
SMILESCC1=C[C@@H](Nc2ccc(N3CCOCC3)cc2)[C@H](C)C1=O
InChIInChI=1S/C17H22N2O2/c1-12-11-16(13(2)17(12)20)18-14-3-5-15(6-4-14)19-7-9-21-10-8-19/h3-6,11,13,16,18H,7-10H2,1-2H3/t13-,16+/m0/s1
InChIKeyDAVHYMMSNSQUHT-XJKSGUPXSA-N
MW286.37 g/mol
LogP2.47
Rot. Bonds3

About (4R,5S)-2,5-dimethyl-4-(4-morpholin-4-ylanilino)cyclopent-2-en-1-one

(4R,5S)-2,5-dimethyl-4-(4-morpholin-4-ylanilino)cyclopent-2-en-1-one (PubChem CID 53243649) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is (4R,5S)-2,5-dimethyl-4-(4-morpholin-4-ylanilino)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-2,5-dimethyl-4-(4-morpholin-4-ylanilino)cyclopent-2-en-1-one
PubChem CID53243649
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name(4R,5S)-2,5-dimethyl-4-(4-morpholin-4-ylanilino)cyclopent-2-en-1-one
SMILESCC1=C[C@@H](Nc2ccc(N3CCOCC3)cc2)[C@H](C)C1=O
InChIInChI=1S/C17H22N2O2/c1-12-11-16(13(2)17(12)20)18-14-3-5-15(6-4-14)19-7-9-21-10-8-19/h3-6,11,13,16,18H,7-10H2,1-2H3/t13-,16+/m0/s1
InChIKeyDAVHYMMSNSQUHT-XJKSGUPXSA-N
XLogP2.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylcyclohexyl)-4-morpholin-4-ylaniline
CID 43100372
2-methyl-N-(4-morpholin-4-ylphenyl)thiolan-3-amine
CID 102671016
3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 2947390
(3S)-1-(4-iodophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 40588175
2-(4-morpholin-4-ylanilino)cyclohexan-1-ol
CID 63180098
trans-(1R,2R)-2-(4-morpholin-4-ylanilino)cyclohexan-1-ol
CID 102731235
(4-morpholin-4-ylphenyl)hydrazine;hydrochloride
CID 69411327
N-fluoro-4-morpholin-4-ylaniline
CID 141098997
16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 71419396
2-(ethylamino)-N-(4-morpholin-4-ylphenyl)acetamide;dihydrochloride
CID 20847919
(3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 1090068
(3S)-1-(4-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 986889

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2,5-dimethyl-4-(4-morpholin-4-ylanilino)cyclopent-2-en-1-one?
The IUPAC name of (4R,5S)-2,5-dimethyl-4-(4-morpholin-4-ylanilino)cyclopent-2-en-1-one (CID 53243649) is (4R,5S)-2,5-dimethyl-4-(4-morpholin-4-ylanilino)cyclopent-2-en-1-one.
What is the SMILES notation for (4R,5S)-2,5-dimethyl-4-(4-morpholin-4-ylanilino)cyclopent-2-en-1-one?
The canonical SMILES for (4R,5S)-2,5-dimethyl-4-(4-morpholin-4-ylanilino)cyclopent-2-en-1-one is CC1=C[C@@H](Nc2ccc(N3CCOCC3)cc2)[C@H](C)C1=O.
What is the InChIKey of (4R,5S)-2,5-dimethyl-4-(4-morpholin-4-ylanilino)cyclopent-2-en-1-one?
The InChIKey is DAVHYMMSNSQUHT-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12-11-16(13(2)17(12)20)18-14-3-5-15(6-4-14)19-7-9-21-10-8-19/h3-6,11,13,16,18H,7-10H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of (4R,5S)-2,5-dimethyl-4-(4-morpholin-4-ylanilino)cyclopent-2-en-1-one?
(4R,5S)-2,5-dimethyl-4-(4-morpholin-4-ylanilino)cyclopent-2-en-1-one has a molecular weight of 286.37 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2,5-dimethyl-4-(4-morpholin-4-ylanilino)cyclopent-2-en-1-one is sourced from PubChem (CID 53243649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).