3-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride

C19H30ClN3O — CID 120981505

IUPAC3-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCc1ccccc1CC1CCCN1CCC(=O)N1CCNCC1.Cl
InChIInChI=1S/C19H29N3O.ClH/c1-16-5-2-3-6-17(16)15-18-7-4-11-21(18)12-8-19(23)22-13-9-20-10-14-22;/h2-3,5-6,18,20H,4,7-15H2,1H3;1H
InChIKeyXIBMMLXYJCAIEX-UHFFFAOYSA-N
MW351.92 g/mol
LogP2.25
Rot. Bonds5

About 3-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride

3-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride (PubChem CID 120981505) has the molecular formula C19H30ClN3O and a molecular weight of 351.92 g/mol. Its IUPAC name is 3-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride
PubChem CID120981505
Molecular FormulaC19H30ClN3O
Molecular Weight351.92 g/mol
Exact Mass351.21
IUPAC Name3-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCc1ccccc1CC1CCCN1CCC(=O)N1CCNCC1.Cl
InChIInChI=1S/C19H29N3O.ClH/c1-16-5-2-3-6-17(16)15-18-7-4-11-21(18)12-8-19(23)22-13-9-20-10-14-22;/h2-3,5-6,18,20H,4,7-15H2,1H3;1H
InChIKeyXIBMMLXYJCAIEX-UHFFFAOYSA-N
XLogP2.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.92
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981915
3-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981286
1-piperazin-1-yl-3-(2-propan-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120980816
3-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981287
3-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981575
4-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]butanoic acid
CID 124564416
4-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]butanoic acid
CID 124564415
3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982273
3-(3-benzylmorpholin-4-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980885
3-(2-methylphenyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 65418972
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 3-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride (CID 120981505) is 3-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 3-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride is Cc1ccccc1CC1CCCN1CCC(=O)N1CCNCC1.Cl.
What is the InChIKey of 3-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The InChIKey is XIBMMLXYJCAIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O.ClH/c1-16-5-2-3-6-17(16)15-18-7-4-11-21(18)12-8-19(23)22-13-9-20-10-14-22;/h2-3,5-6,18,20H,4,7-15H2,1H3;1H.
What are the key properties of 3-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride?
3-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride has a molecular weight of 351.92 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 120981505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).