3-(2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N,3-dimethyl-N-[3-(methylamino)propyl]butanamide

C18H28N2O3 — CID 71292632

IUPAC3-(2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N,3-dimethyl-N-[3-(methylamino)propyl]butanamide
SMILESCNCCCN(C)C(=O)CC(C)(C)C1=C(C)C(=O)C=C(C)C1=O
InChIInChI=1S/C18H28N2O3/c1-12-10-14(21)13(2)16(17(12)23)18(3,4)11-15(22)20(6)9-7-8-19-5/h10,19H,7-9,11H2,1-6H3
InChIKeyFGGRMNVINRXZAO-UHFFFAOYSA-N
MW320.43 g/mol
LogP1.89
Rot. Bonds7

About 3-(2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N,3-dimethyl-N-[3-(methylamino)propyl]butanamide

3-(2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N,3-dimethyl-N-[3-(methylamino)propyl]butanamide (PubChem CID 71292632) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-(2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N,3-dimethyl-N-[3-(methylamino)propyl]butanamide.

Molecular Properties

Compound Name3-(2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N,3-dimethyl-N-[3-(methylamino)propyl]butanamide
PubChem CID71292632
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name3-(2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N,3-dimethyl-N-[3-(methylamino)propyl]butanamide
SMILESCNCCCN(C)C(=O)CC(C)(C)C1=C(C)C(=O)C=C(C)C1=O
InChIInChI=1S/C18H28N2O3/c1-12-10-14(21)13(2)16(17(12)23)18(3,4)11-15(22)20(6)9-7-8-19-5/h10,19H,7-9,11H2,1-6H3
InChIKeyFGGRMNVINRXZAO-UHFFFAOYSA-N
XLogP1.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N,3-dimethyl-N-[3-(methylamino)propyl]butanamide?
The IUPAC name of 3-(2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N,3-dimethyl-N-[3-(methylamino)propyl]butanamide (CID 71292632) is 3-(2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N,3-dimethyl-N-[3-(methylamino)propyl]butanamide.
What is the SMILES notation for 3-(2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N,3-dimethyl-N-[3-(methylamino)propyl]butanamide?
The canonical SMILES for 3-(2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N,3-dimethyl-N-[3-(methylamino)propyl]butanamide is CNCCCN(C)C(=O)CC(C)(C)C1=C(C)C(=O)C=C(C)C1=O.
What is the InChIKey of 3-(2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N,3-dimethyl-N-[3-(methylamino)propyl]butanamide?
The InChIKey is FGGRMNVINRXZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-12-10-14(21)13(2)16(17(12)23)18(3,4)11-15(22)20(6)9-7-8-19-5/h10,19H,7-9,11H2,1-6H3.
What are the key properties of 3-(2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N,3-dimethyl-N-[3-(methylamino)propyl]butanamide?
3-(2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N,3-dimethyl-N-[3-(methylamino)propyl]butanamide has a molecular weight of 320.43 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N,3-dimethyl-N-[3-(methylamino)propyl]butanamide is sourced from PubChem (CID 71292632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).