1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

C20H31N3O — CID 71927769

IUPAC1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C2CN(Cc3cccc(C)c3)CC2C)CC1
InChIInChI=1S/C20H31N3O/c1-16-6-4-7-19(12-16)14-21-13-17(2)20(15-21)23-9-5-8-22(10-11-23)18(3)24/h4,6-7,12,17,20H,5,8-11,13-15H2,1-3H3
InChIKeySNLXLAFYAQZLRP-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.37
Rot. Bonds3

About 1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 71927769) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID71927769
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C2CN(Cc3cccc(C)c3)CC2C)CC1
InChIInChI=1S/C20H31N3O/c1-16-6-4-7-19(12-16)14-21-13-17(2)20(15-21)23-9-5-8-22(10-11-23)18(3)24/h4,6-7,12,17,20H,5,8-11,13-15H2,1-3H3
InChIKeySNLXLAFYAQZLRP-UHFFFAOYSA-N
XLogP2.37
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 98775174
1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129462097
1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837858
1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71872003
1-[4-[(3S,4S)-4-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 100870928
1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71927787
1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 98787428
1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71872002
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71871999
1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 129486667
1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 96513114

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (CID 71927769) is 1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C2CN(Cc3cccc(C)c3)CC2C)CC1.
What is the InChIKey of 1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is SNLXLAFYAQZLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-16-6-4-7-19(12-16)14-21-13-17(2)20(15-21)23-9-5-8-22(10-11-23)18(3)24/h4,6-7,12,17,20H,5,8-11,13-15H2,1-3H3.
What are the key properties of 1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 329.49 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 71927769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).