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

C17H25NO4 — CID 166790860

IUPACN-(3-hydroxypropyl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CCC(C)C(=O)NCCCO)=C(C)C1=O
InChIInChI=1S/C17H25NO4/c1-10(17(22)18-8-5-9-19)6-7-14-13(4)15(20)11(2)12(3)16(14)21/h10,19H,5-9H2,1-4H3,(H,18,22)
InChIKeyOEDPVGBQFGGRKG-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.71
Rot. Bonds7

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

N-(3-hydroxypropyl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 166790860) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
PubChem CID166790860
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC NameN-(3-hydroxypropyl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CCC(C)C(=O)NCCCO)=C(C)C1=O
InChIInChI=1S/C17H25NO4/c1-10(17(22)18-8-5-9-19)6-7-14-13(4)15(20)11(2)12(3)16(14)21/h10,19H,5-9H2,1-4H3,(H,18,22)
InChIKeyOEDPVGBQFGGRKG-UHFFFAOYSA-N
XLogP1.71
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
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 N-(3-hydroxypropyl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The IUPAC name of N-(3-hydroxypropyl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 166790860) is N-(3-hydroxypropyl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.
What is the SMILES notation for N-(3-hydroxypropyl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The canonical SMILES for N-(3-hydroxypropyl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is CC1=C(C)C(=O)C(CCC(C)C(=O)NCCCO)=C(C)C1=O.
What is the InChIKey of N-(3-hydroxypropyl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The InChIKey is OEDPVGBQFGGRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-10(17(22)18-8-5-9-19)6-7-14-13(4)15(20)11(2)12(3)16(14)21/h10,19H,5-9H2,1-4H3,(H,18,22).
What are the key properties of N-(3-hydroxypropyl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
N-(3-hydroxypropyl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 307.39 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 166790860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).