4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide

C22H29N3O2 — CID 53355925

IUPAC4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCc1cc(C(=O)CN2CC(C)CC(C)C2)c(C)n1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C22H29N3O2/c1-14-9-15(2)12-24(11-14)13-21(26)20-10-16(3)25(17(20)4)19-7-5-18(6-8-19)22(23)27/h5-8,10,14-15H,9,11-13H2,1-4H3,(H2,23,27)
InChIKeyUPHNRHUUGLOYTF-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.35
Rot. Bonds5

About 4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide

4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide (PubChem CID 53355925) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide.

Molecular Properties

Compound Name4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide
PubChem CID53355925
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCc1cc(C(=O)CN2CC(C)CC(C)C2)c(C)n1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C22H29N3O2/c1-14-9-15(2)12-24(11-14)13-21(26)20-10-16(3)25(17(20)4)19-7-5-18(6-8-19)22(23)27/h5-8,10,14-15H,9,11-13H2,1-4H3,(H2,23,27)
InChIKeyUPHNRHUUGLOYTF-UHFFFAOYSA-N
XLogP3.35
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2407847
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 5067339
methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate
CID 5239608
1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 1047840
1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 1047838
2-(3,5-dimethylpiperidin-1-yl)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 18268413
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 18093839
4-[3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 8004199
(2,5-dimethyl-1-phenylpyrrol-3-yl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 46798353
methyl 4-[2,5-dimethyl-3-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]pyrrol-1-yl]benzoate
CID 29174732
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659500
4-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931311

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The IUPAC name of 4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide (CID 53355925) is 4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide.
What is the SMILES notation for 4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The canonical SMILES for 4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide is Cc1cc(C(=O)CN2CC(C)CC(C)C2)c(C)n1-c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The InChIKey is UPHNRHUUGLOYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-14-9-15(2)12-24(11-14)13-21(26)20-10-16(3)25(17(20)4)19-7-5-18(6-8-19)22(23)27/h5-8,10,14-15H,9,11-13H2,1-4H3,(H2,23,27).
What are the key properties of 4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide?
4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide has a molecular weight of 367.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide is sourced from PubChem (CID 53355925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).