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

C13H23N3O2 — CID 79944185

IUPAC2-[3-(dimethylamino)propyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCN(C)CCCN1CCC(=O)N2CCCC2C1=O
InChIInChI=1S/C13H23N3O2/c1-14(2)7-4-8-15-10-6-12(17)16-9-3-5-11(16)13(15)18/h11H,3-10H2,1-2H3
InChIKeyRLHPPUPNSQXBJT-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.16
Rot. Bonds4

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

2-[3-(dimethylamino)propyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 79944185) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
PubChem CID79944185
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-[3-(dimethylamino)propyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCN(C)CCCN1CCC(=O)N2CCCC2C1=O
InChIInChI=1S/C13H23N3O2/c1-14(2)7-4-8-15-10-6-12(17)16-9-3-5-11(16)13(15)18/h11H,3-10H2,1-2H3
InChIKeyRLHPPUPNSQXBJT-UHFFFAOYSA-N
XLogP0.16
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-pent-3-ynyl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 116645639
2-(5,5,5-trifluoropentyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 115522556
2-[2-(2-methylphenyl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79925710
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
1-[3-(dimethylamino)propyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64960108
2-(2-methoxy-2-methylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 104766486
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-methylpentan-3-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 106329168
2-(4-oxopentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79940253
2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 80731030

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-[3-(dimethylamino)propyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (CID 79944185) is 2-[3-(dimethylamino)propyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is CN(C)CCCN1CCC(=O)N2CCCC2C1=O.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is RLHPPUPNSQXBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-14(2)7-4-8-15-10-6-12(17)16-9-3-5-11(16)13(15)18/h11H,3-10H2,1-2H3.
What are the key properties of 2-[3-(dimethylamino)propyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
2-[3-(dimethylamino)propyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 253.35 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 79944185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).