2-hydroxy-2-methyl-N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

C21H32N2O5 — CID 42599641

IUPAC2-hydroxy-2-methyl-N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CCC(C)(O)C(=O)NCCCN2CCOCC2)=C(C)C1=O
InChIInChI=1S/C21H32N2O5/c1-14-15(2)19(25)17(16(3)18(14)24)6-7-21(4,27)20(26)22-8-5-9-23-10-12-28-13-11-23/h27H,5-13H2,1-4H3,(H,22,26)
InChIKeyWPNCZUXRTXNUOT-UHFFFAOYSA-N
MW392.50 g/mol
LogP1.16
Rot. Bonds8

About 2-hydroxy-2-methyl-N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

2-hydroxy-2-methyl-N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 42599641) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

Compound Name2-hydroxy-2-methyl-N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
PubChem CID42599641
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Name2-hydroxy-2-methyl-N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CCC(C)(O)C(=O)NCCCN2CCOCC2)=C(C)C1=O
InChIInChI=1S/C21H32N2O5/c1-14-15(2)19(25)17(16(3)18(14)24)6-7-21(4,27)20(26)22-8-5-9-23-10-12-28-13-11-23/h27H,5-13H2,1-4H3,(H,22,26)
InChIKeyWPNCZUXRTXNUOT-UHFFFAOYSA-N
XLogP1.16
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 174236933
(2R)-2,3-dichloro-2-methyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 7375440
N,N'-bis(3-morpholin-4-ylpropyl)propanediamide
CID 21205309
3,3-dimethyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 2225348
2-(4-chlorophenoxy)-2-methyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 3973227
2,2-dimethyl-N-(2-morpholin-4-ylethyl)-N'-pentylpropanediamide
CID 108960403
2,2-dimethyl-N'-(3-morpholin-4-ylpropyl)butanediamide
CID 173284706
2-(3-morpholin-4-ylpropylamino)-2-oxoacetic acid
CID 43444981
2-amino-N-(4-morpholin-4-ylbutyl)-2-phenylpropanamide;dihydrochloride
CID 120595503
N-(3-morpholin-4-ylpropyl)butanamide
CID 4162480
2-methyl-2-(3-morpholin-4-ylpropylamino)butanoic acid
CID 114994322
(E)-3-(4-tert-butylphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2259539

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The IUPAC name of 2-hydroxy-2-methyl-N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 42599641) is 2-hydroxy-2-methyl-N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.
What is the SMILES notation for 2-hydroxy-2-methyl-N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The canonical SMILES for 2-hydroxy-2-methyl-N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is CC1=C(C)C(=O)C(CCC(C)(O)C(=O)NCCCN2CCOCC2)=C(C)C1=O.
What is the InChIKey of 2-hydroxy-2-methyl-N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The InChIKey is WPNCZUXRTXNUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-14-15(2)19(25)17(16(3)18(14)24)6-7-21(4,27)20(26)22-8-5-9-23-10-12-28-13-11-23/h27H,5-13H2,1-4H3,(H,22,26).
What are the key properties of 2-hydroxy-2-methyl-N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
2-hydroxy-2-methyl-N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 392.50 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 42599641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).