1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione

C20H26N2O3 — CID 95629657

IUPAC1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
SMILESCc1cccc([C@H]2CCCCCN2C(=O)CCN2C(=O)CCC2=O)c1
InChIInChI=1S/C20H26N2O3/c1-15-6-5-7-16(14-15)17-8-3-2-4-12-21(17)20(25)11-13-22-18(23)9-10-19(22)24/h5-7,14,17H,2-4,8-13H2,1H3/t17-/m1/s1
InChIKeySJBNRJXYTSWNSM-QGZVFWFLSA-N
MW342.44 g/mol
LogP2.98
Rot. Bonds4

About 1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione

1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione (PubChem CID 95629657) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
PubChem CID95629657
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
SMILESCc1cccc([C@H]2CCCCCN2C(=O)CCN2C(=O)CCC2=O)c1
InChIInChI=1S/C20H26N2O3/c1-15-6-5-7-16(14-15)17-8-3-2-4-12-21(17)20(25)11-13-22-18(23)9-10-19(22)24/h5-7,14,17H,2-4,8-13H2,1H3/t17-/m1/s1
InChIKeySJBNRJXYTSWNSM-QGZVFWFLSA-N
XLogP2.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 119328740
3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 97007106
N-methyl-5-[(2R)-2-(3-methylphenyl)azepan-1-yl]-5-oxopentanamide
CID 99698305
3-(methylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 83629742
ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate
CID 93076906
4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 120592694
2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166174148
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid
CID 122023212
(2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076879
(2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076830
N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 138042797

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione (CID 95629657) is 1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione is Cc1cccc([C@H]2CCCCCN2C(=O)CCN2C(=O)CCC2=O)c1.
What is the InChIKey of 1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione?
The InChIKey is SJBNRJXYTSWNSM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-15-6-5-7-16(14-15)17-8-3-2-4-12-21(17)20(25)11-13-22-18(23)9-10-19(22)24/h5-7,14,17H,2-4,8-13H2,1H3/t17-/m1/s1.
What are the key properties of 1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione?
1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione has a molecular weight of 342.44 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 95629657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).