1-[(2S)-1-[4-[2-(dimethylamino)ethyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one

C17H32N4O2 — CID 95784904

IUPAC1-[(2S)-1-[4-[2-(dimethylamino)ethyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one
SMILESCC[C@@H](C(=O)N1CCCN(CCN(C)C)CC1)N1CCCC1=O
InChIInChI=1S/C17H32N4O2/c1-4-15(21-10-5-7-16(21)22)17(23)20-9-6-8-19(13-14-20)12-11-18(2)3/h15H,4-14H2,1-3H3/t15-/m0/s1
InChIKeyXHZNIOMGUMTSCE-HNNXBMFYSA-N
MW324.47 g/mol
LogP0.48
Rot. Bonds6

About 1-[(2S)-1-[4-[2-(dimethylamino)ethyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one

1-[(2S)-1-[4-[2-(dimethylamino)ethyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one (PubChem CID 95784904) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[(2S)-1-[4-[2-(dimethylamino)ethyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2S)-1-[4-[2-(dimethylamino)ethyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one
PubChem CID95784904
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Name1-[(2S)-1-[4-[2-(dimethylamino)ethyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one
SMILESCC[C@@H](C(=O)N1CCCN(CCN(C)C)CC1)N1CCCC1=O
InChIInChI=1S/C17H32N4O2/c1-4-15(21-10-5-7-16(21)22)17(23)20-9-6-8-19(13-14-20)12-11-18(2)3/h15H,4-14H2,1-3H3/t15-/m0/s1
InChIKeyXHZNIOMGUMTSCE-HNNXBMFYSA-N
XLogP0.48
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride
CID 119636602
1-[(2R)-1-oxo-1-(4-phenylpiperidin-1-yl)butan-2-yl]pyrrolidin-2-one
CID 95776826
2-(2-oxopyrrolidin-1-yl)butanamide;propane
CID 154648377
1-[1-[4-(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one
CID 146114903
tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate
CID 176806608
1-[(2R)-1-[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one
CID 99801776
methyl (2R)-2-(2-oxopyrrolidin-1-yl)butanoate
CID 68788045
N-cyclopentyl-1-[2-(2-oxopyrrolidin-1-yl)butanoyl]piperidine-3-sulfonamide
CID 127802994
2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 114328631
N-(3-amino-4-methylpentyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide;hydrochloride
CID 119658832
1-[2-(2-oxopyrrolidin-1-yl)pentanoyl]imidazolidin-4-one
CID 70433877
1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one
CID 75456716

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[4-[2-(dimethylamino)ethyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(2S)-1-[4-[2-(dimethylamino)ethyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one (CID 95784904) is 1-[(2S)-1-[4-[2-(dimethylamino)ethyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2S)-1-[4-[2-(dimethylamino)ethyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2S)-1-[4-[2-(dimethylamino)ethyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one is CC[C@@H](C(=O)N1CCCN(CCN(C)C)CC1)N1CCCC1=O.
What is the InChIKey of 1-[(2S)-1-[4-[2-(dimethylamino)ethyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one?
The InChIKey is XHZNIOMGUMTSCE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-4-15(21-10-5-7-16(21)22)17(23)20-9-6-8-19(13-14-20)12-11-18(2)3/h15H,4-14H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-1-[4-[2-(dimethylamino)ethyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one?
1-[(2S)-1-[4-[2-(dimethylamino)ethyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one has a molecular weight of 324.47 g/mol, XLogP of 0.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[4-[2-(dimethylamino)ethyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 95784904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).