2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one

C19H29N3O — CID 120994474

IUPAC2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
SMILESCc1ccc(CC(C)C(=O)N2CCC(N3CCNCC3)C2)cc1
InChIInChI=1S/C19H29N3O/c1-15-3-5-17(6-4-15)13-16(2)19(23)22-10-7-18(14-22)21-11-8-20-9-12-21/h3-6,16,18,20H,7-14H2,1-2H3
InChIKeyGNHGSYRNRWUGPF-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.68
Rot. Bonds4

About 2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one

2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one (PubChem CID 120994474) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
PubChem CID120994474
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
SMILESCc1ccc(CC(C)C(=O)N2CCC(N3CCNCC3)C2)cc1
InChIInChI=1S/C19H29N3O/c1-15-3-5-17(6-4-15)13-16(2)19(23)22-10-7-18(14-22)21-11-8-20-9-12-21/h3-6,16,18,20H,7-14H2,1-2H3
InChIKeyGNHGSYRNRWUGPF-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chlorophenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120997146
3-methyl-2-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995506
2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120997771
2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120996072
3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one
CID 82095106
2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997228
2-(4-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995454
2-hydroxy-3-(4-methylphenyl)-1-piperazin-1-ylpropan-1-one
CID 82086871
2-methyl-1-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 120997739
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995440
2-(2-benzylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120995012

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one (CID 120994474) is 2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one is Cc1ccc(CC(C)C(=O)N2CCC(N3CCNCC3)C2)cc1.
What is the InChIKey of 2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one?
The InChIKey is GNHGSYRNRWUGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-15-3-5-17(6-4-15)13-16(2)19(23)22-10-7-18(14-22)21-11-8-20-9-12-21/h3-6,16,18,20H,7-14H2,1-2H3.
What are the key properties of 2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one?
2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one has a molecular weight of 315.46 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 120994474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).