2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

C16H20N2O2 — CID 79944180

IUPAC2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCCc1cccc(N2CCC(=O)N3CCCC3C2=O)c1
InChIInChI=1S/C16H20N2O2/c1-2-12-5-3-6-13(11-12)17-10-8-15(19)18-9-4-7-14(18)16(17)20/h3,5-6,11,14H,2,4,7-10H2,1H3
InChIKeyRTHSBXKJBCBHCN-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.98
Rot. Bonds2

About 2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 79944180) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
PubChem CID79944180
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCCc1cccc(N2CCC(=O)N3CCCC3C2=O)c1
InChIInChI=1S/C16H20N2O2/c1-2-12-5-3-6-13(11-12)17-10-8-15(19)18-9-4-7-14(18)16(17)20/h3,5-6,11,14H,2,4,7-10H2,1H3
InChIKeyRTHSBXKJBCBHCN-UHFFFAOYSA-N
XLogP1.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79932641
2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79931743
2-(3-bromo-4-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79945137
2-(3,5-dimethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79945097
2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944757
1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64959166
(3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one
CID 125457469
3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one
CID 63789981
2-(4-bromo-2-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 81287182
2-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79923829
2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944389
ethane;1-(3-ethylphenyl)piperidin-2-one
CID 171523765

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (CID 79944180) is 2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is CCc1cccc(N2CCC(=O)N3CCCC3C2=O)c1.
What is the InChIKey of 2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is RTHSBXKJBCBHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-2-12-5-3-6-13(11-12)17-10-8-15(19)18-9-4-7-14(18)16(17)20/h3,5-6,11,14H,2,4,7-10H2,1H3.
What are the key properties of 2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 272.35 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 79944180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).