4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]benzamide

C27H31N3O3 — CID 50845693

IUPAC4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]benzamide
SMILESCc1cc(C)c(CNC(=O)c2ccc(N3C(=O)C=C(N4CCC(C)CC4)C3=O)cc2)c(C)c1
InChIInChI=1S/C27H31N3O3/c1-17-9-11-29(12-10-17)24-15-25(31)30(27(24)33)22-7-5-21(6-8-22)26(32)28-16-23-19(3)13-18(2)14-20(23)4/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,28,32)
InChIKeyDSWCDOLMFIWEIP-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.03
Rot. Bonds5

About 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]benzamide

4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]benzamide (PubChem CID 50845693) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]benzamide
PubChem CID50845693
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]benzamide
SMILESCc1cc(C)c(CNC(=O)c2ccc(N3C(=O)C=C(N4CCC(C)CC4)C3=O)cc2)c(C)c1
InChIInChI=1S/C27H31N3O3/c1-17-9-11-29(12-10-17)24-15-25(31)30(27(24)33)22-7-5-21(6-8-22)26(32)28-16-23-19(3)13-18(2)14-20(23)4/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,28,32)
InChIKeyDSWCDOLMFIWEIP-UHFFFAOYSA-N
XLogP4.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 50846335
N-[2-(azepan-1-yl)ethyl]-4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzamide
CID 50846272
4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]benzamide
CID 95053000
4-(2,5-dioxo-3-piperidin-1-ylpyrrol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 50845783
4-(3-morpholin-4-ylpyrazin-2-yl)-N-[(2,4,6-trimethylphenyl)methyl]benzamide
CID 50848338
N-[(4-methylphenyl)methyl]-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044864
4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 7405591
5-(4-methylpiperidin-1-yl)-N-(2,4,6-trimethylphenyl)pyridine-3-carboxamide
CID 109227275
N-(3,5-dimethylphenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2915239
N-[(2-ethylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 111540046
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N'-[4-(4-methylpiperidin-1-yl)phenyl]butanediamide
CID 86895908
3,4-difluoro-N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]benzamide
CID 113000247

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]benzamide?
The IUPAC name of 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]benzamide (CID 50845693) is 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]benzamide?
The canonical SMILES for 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]benzamide is Cc1cc(C)c(CNC(=O)c2ccc(N3C(=O)C=C(N4CCC(C)CC4)C3=O)cc2)c(C)c1.
What is the InChIKey of 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]benzamide?
The InChIKey is DSWCDOLMFIWEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-17-9-11-29(12-10-17)24-15-25(31)30(27(24)33)22-7-5-21(6-8-22)26(32)28-16-23-19(3)13-18(2)14-20(23)4/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,28,32).
What are the key properties of 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]benzamide?
4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]benzamide has a molecular weight of 445.56 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]benzamide is sourced from PubChem (CID 50845693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).