4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide

C16H24N2O4 — CID 20759761

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide
SMILESCOCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H24N2O4/c1-22-10-2-9-17-16(21)13-5-3-12(4-6-13)11-18-14(19)7-8-15(18)20/h7-8,12-13H,2-6,9-11H2,1H3,(H,17,21)
InChIKeyTUJVAXXIWJWSTK-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.87
Rot. Bonds7

About 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide (PubChem CID 20759761) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide
PubChem CID20759761
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide
SMILESCOCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H24N2O4/c1-22-10-2-9-17-16(21)13-5-3-12(4-6-13)11-18-14(19)7-8-15(18)20/h7-8,12-13H,2-6,9-11H2,1H3,(H,17,21)
InChIKeyTUJVAXXIWJWSTK-UHFFFAOYSA-N
XLogP0.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide (CID 20759761) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide is COCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide?
The InChIKey is TUJVAXXIWJWSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-22-10-2-9-17-16(21)13-5-3-12(4-6-13)11-18-14(19)7-8-15(18)20/h7-8,12-13H,2-6,9-11H2,1H3,(H,17,21).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide?
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide has a molecular weight of 308.38 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 20759761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).