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

C18H27NO3 — CID 118264853

IUPACN,3-dimethyl-N-propyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCCCN(C)C(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H27NO3/c1-8-9-19(7)14(20)10-18(5,6)15-13(4)16(21)11(2)12(3)17(15)22/h8-10H2,1-7H3
InChIKeyTXIQSGKRJMLKJQ-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.08
Rot. Bonds5

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

N,3-dimethyl-N-propyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 118264853) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is N,3-dimethyl-N-propyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

Compound NameN,3-dimethyl-N-propyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
PubChem CID118264853
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC NameN,3-dimethyl-N-propyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCCCN(C)C(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H27NO3/c1-8-9-19(7)14(20)10-18(5,6)15-13(4)16(21)11(2)12(3)17(15)22/h8-10H2,1-7H3
InChIKeyTXIQSGKRJMLKJQ-UHFFFAOYSA-N
XLogP3.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-propyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The IUPAC name of N,3-dimethyl-N-propyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 118264853) is N,3-dimethyl-N-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-propyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The canonical SMILES for N,3-dimethyl-N-propyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is CCCN(C)C(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of N,3-dimethyl-N-propyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The InChIKey is TXIQSGKRJMLKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-8-9-19(7)14(20)10-18(5,6)15-13(4)16(21)11(2)12(3)17(15)22/h8-10H2,1-7H3.
What are the key properties of N,3-dimethyl-N-propyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
N,3-dimethyl-N-propyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 305.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-propyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 118264853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).