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

C20H30N2O4 — CID 174236933

IUPACN-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CCCC(=O)NCCCN2CCOCC2)=C(C)C1=O
InChIInChI=1S/C20H30N2O4/c1-14-15(2)20(25)17(16(3)19(14)24)6-4-7-18(23)21-8-5-9-22-10-12-26-13-11-22/h4-13H2,1-3H3,(H,21,23)
InChIKeyMSAKXYXSLBULRH-UHFFFAOYSA-N
MW362.47 g/mol
LogP1.80
Rot. Bonds8

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

N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 174236933) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
PubChem CID174236933
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC NameN-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CCCC(=O)NCCCN2CCOCC2)=C(C)C1=O
InChIInChI=1S/C20H30N2O4/c1-14-15(2)20(25)17(16(3)19(14)24)6-4-7-18(23)21-8-5-9-22-10-12-26-13-11-22/h4-13H2,1-3H3,(H,21,23)
InChIKeyMSAKXYXSLBULRH-UHFFFAOYSA-N
XLogP1.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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
N-(3-morpholin-4-ylpropyl)butanamide
CID 4162480
5-hydroxy-N-(3-morpholin-4-ylpropyl)pentanamide
CID 79199883
N,N'-bis(3-morpholin-4-ylpropyl)propanediamide
CID 21205309
N-(3-morpholin-4-ylpropyl)pent-4-enamide
CID 70244904
N-(2-morpholin-4-ylethyl)pentanamide;sulfuric acid
CID 162122494
N-(3-morpholin-4-ylpropyl)octadecanamide;phosphoric acid
CID 172692510
2-bromo-N-(3-morpholin-4-ylpropyl)acetamide
CID 52984035
3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 94549604
3,3-dimethyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 2225348
2-(2-methoxyethoxy)-N-(3-morpholin-4-ylpropyl)acetamide
CID 103606858
2-(4-methylpyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 19526449

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 174236933) is 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 N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The canonical SMILES for 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(CCCC(=O)NCCCN2CCOCC2)=C(C)C1=O.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The InChIKey is MSAKXYXSLBULRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-14-15(2)20(25)17(16(3)19(14)24)6-4-7-18(23)21-8-5-9-22-10-12-26-13-11-22/h4-13H2,1-3H3,(H,21,23).
What are the key properties of N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 362.47 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 174236933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).