4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-(methylamino)hexyl]cyclohexane-1-carboxamide

C19H31N3O3 — CID 22964486

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-(methylamino)hexyl]cyclohexane-1-carboxamide
SMILESCNCCCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C19H31N3O3/c1-20-12-4-2-3-5-13-21-19(25)16-8-6-15(7-9-16)14-22-17(23)10-11-18(22)24/h10-11,15-16,20H,2-9,12-14H2,1H3,(H,21,25)
InChIKeyWDUYXUQGKUEXPF-UHFFFAOYSA-N
MW349.48 g/mol
LogP1.61
Rot. Bonds10

About 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-(methylamino)hexyl]cyclohexane-1-carboxamide

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-(methylamino)hexyl]cyclohexane-1-carboxamide (PubChem CID 22964486) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-(methylamino)hexyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-(methylamino)hexyl]cyclohexane-1-carboxamide
PubChem CID22964486
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-(methylamino)hexyl]cyclohexane-1-carboxamide
SMILESCNCCCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C19H31N3O3/c1-20-12-4-2-3-5-13-21-19(25)16-8-6-15(7-9-16)14-22-17(23)10-11-18(22)24/h10-11,15-16,20H,2-9,12-14H2,1H3,(H,21,25)
InChIKeyWDUYXUQGKUEXPF-UHFFFAOYSA-N
XLogP1.61
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.61
H-Bond Donors ≤ 52
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-[6-(methylamino)hexyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-(methylamino)hexyl]cyclohexane-1-carboxamide (CID 22964486) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-(methylamino)hexyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-(methylamino)hexyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-(methylamino)hexyl]cyclohexane-1-carboxamide is CNCCCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-(methylamino)hexyl]cyclohexane-1-carboxamide?
The InChIKey is WDUYXUQGKUEXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-20-12-4-2-3-5-13-21-19(25)16-8-6-15(7-9-16)14-22-17(23)10-11-18(22)24/h10-11,15-16,20H,2-9,12-14H2,1H3,(H,21,25).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-(methylamino)hexyl]cyclohexane-1-carboxamide?
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-(methylamino)hexyl]cyclohexane-1-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 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-[6-(methylamino)hexyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 22964486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).