2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid

C24H32N2O5 — CID 45042535

IUPAC2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid
SMILESCc1ccc(-n2c(C)cc(C(=O)CN3CCCCCC3)c2C)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C22H30N2O.C2H2O4/c1-16-9-10-20(13-17(16)2)24-18(3)14-21(19(24)4)22(25)15-23-11-7-5-6-8-12-23;3-1(4)2(5)6/h9-10,13-14H,5-8,11-12,15H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyNWHRBOQWSFBIRZ-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.93
Rot. Bonds4

About 2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid

2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid (PubChem CID 45042535) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid
PubChem CID45042535
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid
SMILESCc1ccc(-n2c(C)cc(C(=O)CN3CCCCCC3)c2C)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C22H30N2O.C2H2O4/c1-16-9-10-20(13-17(16)2)24-18(3)14-21(19(24)4)22(25)15-23-11-7-5-6-8-12-23;3-1(4)2(5)6/h9-10,13-14H,5-8,11-12,15H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyNWHRBOQWSFBIRZ-UHFFFAOYSA-N
XLogP3.93
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone
CID 122431039
1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-pyrrolidin-1-ylethanone
CID 53355380
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659500
1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]ethanone
CID 56569998
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 5067339
1-butyl-3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 7225214
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 31931671
2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654057
2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 114257777
1-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9443427
2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110659368
2-(2,6-dimethylmorpholin-4-ium-4-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3343220

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid?
The IUPAC name of 2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid (CID 45042535) is 2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid.
What is the SMILES notation for 2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid?
The canonical SMILES for 2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid is Cc1ccc(-n2c(C)cc(C(=O)CN3CCCCCC3)c2C)cc1C.O=C(O)C(=O)O.
What is the InChIKey of 2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid?
The InChIKey is NWHRBOQWSFBIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O.C2H2O4/c1-16-9-10-20(13-17(16)2)24-18(3)14-21(19(24)4)22(25)15-23-11-7-5-6-8-12-23;3-1(4)2(5)6/h9-10,13-14H,5-8,11-12,15H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid?
2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid has a molecular weight of 428.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid is sourced from PubChem (CID 45042535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).