N,3-dimethyl-N-[3-[methyl(3-morpholin-4-ylpropyl)amino]propyl]-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

C26H43N3O4 — CID 146259397

About N,3-dimethyl-N-[3-[methyl(3-morpholin-4-ylpropyl)amino]propyl]-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

N,3-dimethyl-N-[3-[methyl(3-morpholin-4-ylpropyl)amino]propyl]-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 146259397) has the molecular formula C26H43N3O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is N,3-dimethyl-N-[3-[methyl(3-morpholin-4-ylpropyl)amino]propyl]-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

• Compound Name: N,3-dimethyl-N-[3-[methyl(3-morpholin-4-ylpropyl)amino]propyl]-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
• PubChem CID: 146259397
• Molecular Formula: C26H43N3O4
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.33
• IUPAC Name: N,3-dimethyl-N-[3-[methyl(3-morpholin-4-ylpropyl)amino]propyl]-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
• SMILES: CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCCN(C)CCCN2CCOCC2)=C(C)C1=O
• InChI: InChI=1S/C26H43N3O4/c1-19-20(2)25(32)23(21(3)24(19)31)26(4,5)18-22(30)28(7)12-8-10-27(6)11-9-13-29-14-16-33-17-15-29/h8-18H2,1-7H3
• InChIKey: AEBYVFPDCHPLIG-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-[3-[methyl(3-morpholin-4-ylpropyl)amino]propyl]-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?

The IUPAC name of N,3-dimethyl-N-[3-[methyl(3-morpholin-4-ylpropyl)amino]propyl]-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 146259397) is N,3-dimethyl-N-[3-[methyl(3-morpholin-4-ylpropyl)amino]propyl]-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

What is the SMILES notation for N,3-dimethyl-N-[3-[methyl(3-morpholin-4-ylpropyl)amino]propyl]-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?

The canonical SMILES for N,3-dimethyl-N-[3-[methyl(3-morpholin-4-ylpropyl)amino]propyl]-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCCN(C)CCCN2CCOCC2)=C(C)C1=O.

What is the InChIKey of N,3-dimethyl-N-[3-[methyl(3-morpholin-4-ylpropyl)amino]propyl]-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?

The InChIKey is AEBYVFPDCHPLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4/c1-19-20(2)25(32)23(21(3)24(19)31)26(4,5)18-22(30)28(7)12-8-10-27(6)11-9-13-29-14-16-33-17-15-29/h8-18H2,1-7H3.

What are the key properties of N,3-dimethyl-N-[3-[methyl(3-morpholin-4-ylpropyl)amino]propyl]-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?

N,3-dimethyl-N-[3-[methyl(3-morpholin-4-ylpropyl)amino]propyl]-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 461.65 g/mol, XLogP of 2.71, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,3-dimethyl-N-[3-[methyl(3-morpholin-4-ylpropyl)amino]propyl]-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 146259397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).