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

C17H22N2O2 — CID 79925710

IUPAC2-[2-(2-methylphenyl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCc1ccccc1CCN1CCC(=O)N2CCCC2C1=O
InChIInChI=1S/C17H22N2O2/c1-13-5-2-3-6-14(13)8-11-18-12-9-16(20)19-10-4-7-15(19)17(18)21/h2-3,5-6,15H,4,7-12H2,1H3
InChIKeyHKPWYDWYQPZDCH-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.76
Rot. Bonds3

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

2-[2-(2-methylphenyl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 79925710) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[2-(2-methylphenyl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-[2-(2-methylphenyl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
PubChem CID79925710
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name2-[2-(2-methylphenyl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCc1ccccc1CCN1CCC(=O)N2CCCC2C1=O
InChIInChI=1S/C17H22N2O2/c1-13-5-2-3-6-14(13)8-11-18-12-9-16(20)19-10-4-7-15(19)17(18)21/h2-3,5-6,15H,4,7-12H2,1H3
InChIKeyHKPWYDWYQPZDCH-UHFFFAOYSA-N
XLogP1.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-propyl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944247
2-[3-(dimethylamino)propyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944185
3-amino-1-[2-(2-methylphenyl)ethyl]pyrrolidin-2-one
CID 79749381
1-[2-(2-methylphenyl)ethyl]-3-(propan-2-ylamino)piperidin-2-one
CID 79754766
2-pent-3-ynyl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 116645639
2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 106409760
2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 114702131
2-[(4-methylphenyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79918530
2-(2-methylprop-2-enyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 114619338
2-(2-ethoxyethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79932060
2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 80731030
2-[(2-chlorophenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 3775560

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylphenyl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-[2-(2-methylphenyl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (CID 79925710) is 2-[2-(2-methylphenyl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-[2-(2-methylphenyl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-[2-(2-methylphenyl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is Cc1ccccc1CCN1CCC(=O)N2CCCC2C1=O.
What is the InChIKey of 2-[2-(2-methylphenyl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is HKPWYDWYQPZDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13-5-2-3-6-14(13)8-11-18-12-9-16(20)19-10-4-7-15(19)17(18)21/h2-3,5-6,15H,4,7-12H2,1H3.
What are the key properties of 2-[2-(2-methylphenyl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
2-[2-(2-methylphenyl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 286.37 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylphenyl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 79925710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).