1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one

C19H27N3O2 — CID 70746444

IUPAC1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one
SMILESCc1ccccc1N1CCCN(C(=O)C(C)N2CCCC2=O)CC1
InChIInChI=1S/C19H27N3O2/c1-15-7-3-4-8-17(15)20-10-6-11-21(14-13-20)19(24)16(2)22-12-5-9-18(22)23/h3-4,7-8,16H,5-6,9-14H2,1-2H3
InChIKeyXTLIEGZBNMXJBT-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.04
Rot. Bonds3

About 1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one

1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one (PubChem CID 70746444) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one
PubChem CID70746444
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one
SMILESCc1ccccc1N1CCCN(C(=O)C(C)N2CCCC2=O)CC1
InChIInChI=1S/C19H27N3O2/c1-15-7-3-4-8-17(15)20-10-6-11-21(14-13-20)19(24)16(2)22-12-5-9-18(22)23/h3-4,7-8,16H,5-6,9-14H2,1-2H3
InChIKeyXTLIEGZBNMXJBT-UHFFFAOYSA-N
XLogP2.04
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one with MolForge

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Related Compounds

2-hydroxy-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-methylsulfanylbutan-1-one
CID 70705717
1-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 14615409
1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one
CID 70711022
(4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 97132856
5-methyl-1-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 70783415
1-(2-methylphenyl)azetidine;hydrochloride
CID 176582976
1-[4-(2-methylphenyl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 115593324
1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42695575
3-(ethylamino)-2-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 62838032
2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112832436
1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyridin-2-one
CID 70757362
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one (CID 70746444) is 1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one is Cc1ccccc1N1CCCN(C(=O)C(C)N2CCCC2=O)CC1.
What is the InChIKey of 1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one?
The InChIKey is XTLIEGZBNMXJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-15-7-3-4-8-17(15)20-10-6-11-21(14-13-20)19(24)16(2)22-12-5-9-18(22)23/h3-4,7-8,16H,5-6,9-14H2,1-2H3.
What are the key properties of 1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one?
1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one has a molecular weight of 329.44 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 70746444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).