N,N-dimethyl-1-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclobutane-1-carboxamide

C18H25NO3 — CID 67159530

IUPACN,N-dimethyl-1-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclobutane-1-carboxamide
SMILESCC1=C(C)C(=O)C(CCC2(C(=O)N(C)C)CCC2)=C(C)C1=O
InChIInChI=1S/C18H25NO3/c1-11-12(2)16(21)14(13(3)15(11)20)7-10-18(8-6-9-18)17(22)19(4)5/h6-10H2,1-5H3
InChIKeyLLQSZSWZIQCHIB-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.83
Rot. Bonds4

About N,N-dimethyl-1-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclobutane-1-carboxamide

N,N-dimethyl-1-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclobutane-1-carboxamide (PubChem CID 67159530) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclobutane-1-carboxamide
PubChem CID67159530
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC NameN,N-dimethyl-1-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclobutane-1-carboxamide
SMILESCC1=C(C)C(=O)C(CCC2(C(=O)N(C)C)CCC2)=C(C)C1=O
InChIInChI=1S/C18H25NO3/c1-11-12(2)16(21)14(13(3)15(11)20)7-10-18(8-6-9-18)17(22)19(4)5/h6-10H2,1-5H3
InChIKeyLLQSZSWZIQCHIB-UHFFFAOYSA-N
XLogP2.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.83
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,N-dimethyl-1-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclobutane-1-carboxamide?
The IUPAC name of N,N-dimethyl-1-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclobutane-1-carboxamide (CID 67159530) is N,N-dimethyl-1-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclobutane-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclobutane-1-carboxamide?
The canonical SMILES for N,N-dimethyl-1-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclobutane-1-carboxamide is CC1=C(C)C(=O)C(CCC2(C(=O)N(C)C)CCC2)=C(C)C1=O.
What is the InChIKey of N,N-dimethyl-1-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclobutane-1-carboxamide?
The InChIKey is LLQSZSWZIQCHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-11-12(2)16(21)14(13(3)15(11)20)7-10-18(8-6-9-18)17(22)19(4)5/h6-10H2,1-5H3.
What are the key properties of N,N-dimethyl-1-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclobutane-1-carboxamide?
N,N-dimethyl-1-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclobutane-1-carboxamide has a molecular weight of 303.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 67159530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).