3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one

C19H29N3O — CID 120981915

IUPAC3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one
SMILESCc1cccc(C2CCCN2CCC(=O)N2CCNCC2)c1C
InChIInChI=1S/C19H29N3O/c1-15-5-3-6-17(16(15)2)18-7-4-11-21(18)12-8-19(23)22-13-9-20-10-14-22/h3,5-6,18,20H,4,7-14H2,1-2H3
InChIKeyWOSOZCIQOSBSLP-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.26
Rot. Bonds4

About 3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one

3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one (PubChem CID 120981915) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one
PubChem CID120981915
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one
SMILESCc1cccc(C2CCCN2CCC(=O)N2CCNCC2)c1C
InChIInChI=1S/C19H29N3O/c1-15-5-3-6-17(16(15)2)18-7-4-11-21(18)12-8-19(23)22-13-9-20-10-14-22/h3,5-6,18,20H,4,7-14H2,1-2H3
InChIKeyWOSOZCIQOSBSLP-UHFFFAOYSA-N
XLogP2.26
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981505
4-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
CID 124607931
4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
CID 124607930
3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982273
2-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]ethanone
CID 119336658
[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119800987
3-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981524
4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one
CID 83922013
3-(2,6-dimethylphenyl)-1-piperazin-1-ylpropan-1-one
CID 110833337
[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone
CID 119333493
2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4875402
4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124564407

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one (CID 120981915) is 3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one is Cc1cccc(C2CCCN2CCC(=O)N2CCNCC2)c1C.
What is the InChIKey of 3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one?
The InChIKey is WOSOZCIQOSBSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-15-5-3-6-17(16(15)2)18-7-4-11-21(18)12-8-19(23)22-13-9-20-10-14-22/h3,5-6,18,20H,4,7-14H2,1-2H3.
What are the key properties of 3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one?
3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one has a molecular weight of 315.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 120981915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).