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

C20H23N3O6 — CID 156697488

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[3-(hydroxymethyl)-4-nitrophenyl]methyl]cyclohexane-1-carboxamide
SMILESO=C(NCc1ccc([N+](=O)[O-])c(CO)c1)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C20H23N3O6/c24-12-16-9-14(3-6-17(16)23(28)29)10-21-20(27)15-4-1-13(2-5-15)11-22-18(25)7-8-19(22)26/h3,6-9,13,15,24H,1-2,4-5,10-12H2,(H,21,27)
InChIKeyBDUYCIIZJLOXCT-UHFFFAOYSA-N
MW401.42 g/mol
LogP1.43
Rot. Bonds7

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

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[3-(hydroxymethyl)-4-nitrophenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 156697488) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[3-(hydroxymethyl)-4-nitrophenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[3-(hydroxymethyl)-4-nitrophenyl]methyl]cyclohexane-1-carboxamide
PubChem CID156697488
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[3-(hydroxymethyl)-4-nitrophenyl]methyl]cyclohexane-1-carboxamide
SMILESO=C(NCc1ccc([N+](=O)[O-])c(CO)c1)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C20H23N3O6/c24-12-16-9-14(3-6-17(16)23(28)29)10-21-20(27)15-4-1-13(2-5-15)11-22-18(25)7-8-19(22)26/h3,6-9,13,15,24H,1-2,4-5,10-12H2,(H,21,27)
InChIKeyBDUYCIIZJLOXCT-UHFFFAOYSA-N
XLogP1.43
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide
CID 90019905
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide
CID 4200874
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
N-(2,2-dimethylpropyl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide;ethane
CID 145240187
3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
CID 156697513
CID 158801537
CID 158801537
4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide
CID 79519883
N-[[4-chloro-3-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 67479328
N-cyclodecyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
CID 138492356
N-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide
CID 58425606
2-[3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]propyl]-N,N'-bis(3-hydroxypropyl)propanediamide
CID 157128199
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[1-(4-hydroxy-2-methylbutan-2-yl)triazol-4-yl]methyl]cyclohexane-1-carboxamide
CID 177226808

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[3-(hydroxymethyl)-4-nitrophenyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[3-(hydroxymethyl)-4-nitrophenyl]methyl]cyclohexane-1-carboxamide (CID 156697488) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[3-(hydroxymethyl)-4-nitrophenyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[3-(hydroxymethyl)-4-nitrophenyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[3-(hydroxymethyl)-4-nitrophenyl]methyl]cyclohexane-1-carboxamide is O=C(NCc1ccc([N+](=O)[O-])c(CO)c1)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[3-(hydroxymethyl)-4-nitrophenyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is BDUYCIIZJLOXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c24-12-16-9-14(3-6-17(16)23(28)29)10-21-20(27)15-4-1-13(2-5-15)11-22-18(25)7-8-19(22)26/h3,6-9,13,15,24H,1-2,4-5,10-12H2,(H,21,27).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[3-(hydroxymethyl)-4-nitrophenyl]methyl]cyclohexane-1-carboxamide?
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[3-(hydroxymethyl)-4-nitrophenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 401.42 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[3-(hydroxymethyl)-4-nitrophenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 156697488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).