6-formyl-N,2-dimethyl-N-[1-(methylamino)-1-oxohex-5-en-2-yl]cyclohexa-1,5-diene-1-carboxamide

C17H24N2O3 — CID 166736597

IUPAC6-formyl-N,2-dimethyl-N-[1-(methylamino)-1-oxohex-5-en-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=CCCC(C(=O)NC)N(C)C(=O)C1=C(C)CCC=C1C=O
InChIInChI=1S/C17H24N2O3/c1-5-6-10-14(16(21)18-3)19(4)17(22)15-12(2)8-7-9-13(15)11-20/h5,9,11,14H,1,6-8,10H2,2-4H3,(H,18,21)
InChIKeyXRGUBQNDXJYTMC-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.76
Rot. Bonds7

About 6-formyl-N,2-dimethyl-N-[1-(methylamino)-1-oxohex-5-en-2-yl]cyclohexa-1,5-diene-1-carboxamide

6-formyl-N,2-dimethyl-N-[1-(methylamino)-1-oxohex-5-en-2-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 166736597) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 6-formyl-N,2-dimethyl-N-[1-(methylamino)-1-oxohex-5-en-2-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name6-formyl-N,2-dimethyl-N-[1-(methylamino)-1-oxohex-5-en-2-yl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID166736597
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name6-formyl-N,2-dimethyl-N-[1-(methylamino)-1-oxohex-5-en-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=CCCC(C(=O)NC)N(C)C(=O)C1=C(C)CCC=C1C=O
InChIInChI=1S/C17H24N2O3/c1-5-6-10-14(16(21)18-3)19(4)17(22)15-12(2)8-7-9-13(15)11-20/h5,9,11,14H,1,6-8,10H2,2-4H3,(H,18,21)
InChIKeyXRGUBQNDXJYTMC-UHFFFAOYSA-N
XLogP1.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-formyl-N,2-dimethyl-N-[1-(methylamino)-1-oxohex-5-en-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 6-formyl-N,2-dimethyl-N-[1-(methylamino)-1-oxohex-5-en-2-yl]cyclohexa-1,5-diene-1-carboxamide (CID 166736597) is 6-formyl-N,2-dimethyl-N-[1-(methylamino)-1-oxohex-5-en-2-yl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 6-formyl-N,2-dimethyl-N-[1-(methylamino)-1-oxohex-5-en-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 6-formyl-N,2-dimethyl-N-[1-(methylamino)-1-oxohex-5-en-2-yl]cyclohexa-1,5-diene-1-carboxamide is C=CCCC(C(=O)NC)N(C)C(=O)C1=C(C)CCC=C1C=O.
What is the InChIKey of 6-formyl-N,2-dimethyl-N-[1-(methylamino)-1-oxohex-5-en-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is XRGUBQNDXJYTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-5-6-10-14(16(21)18-3)19(4)17(22)15-12(2)8-7-9-13(15)11-20/h5,9,11,14H,1,6-8,10H2,2-4H3,(H,18,21).
What are the key properties of 6-formyl-N,2-dimethyl-N-[1-(methylamino)-1-oxohex-5-en-2-yl]cyclohexa-1,5-diene-1-carboxamide?
6-formyl-N,2-dimethyl-N-[1-(methylamino)-1-oxohex-5-en-2-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 304.39 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formyl-N,2-dimethyl-N-[1-(methylamino)-1-oxohex-5-en-2-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 166736597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).