(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone

C22H31N3O — CID 9105727

IUPAC(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cccc(CN2CCN(C(=O)c3cc(C)n(C(C)C)c3C)CC2)c1
InChIInChI=1S/C22H31N3O/c1-16(2)25-18(4)14-21(19(25)5)22(26)24-11-9-23(10-12-24)15-20-8-6-7-17(3)13-20/h6-8,13-14,16H,9-12,15H2,1-5H3
InChIKeyCUXOREFXFDINAZ-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.95
Rot. Bonds4

About (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone

(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 9105727) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID9105727
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cccc(CN2CCN(C(=O)c3cc(C)n(C(C)C)c3C)CC2)c1
InChIInChI=1S/C22H31N3O/c1-16(2)25-18(4)14-21(19(25)5)22(26)24-11-9-23(10-12-24)15-20-8-6-7-17(3)13-20/h6-8,13-14,16H,9-12,15H2,1-5H3
InChIKeyCUXOREFXFDINAZ-UHFFFAOYSA-N
XLogP3.95
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3-dichlorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325337
(1,5-dimethylpyrazol-4-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19478078
(4-benzylsulfonylpiperazin-1-yl)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone
CID 9298842
(5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640078
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 34405473
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 134017425
1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid
CID 19498274
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804556
(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 55822160

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone (CID 9105727) is (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone is Cc1cccc(CN2CCN(C(=O)c3cc(C)n(C(C)C)c3C)CC2)c1.
What is the InChIKey of (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is CUXOREFXFDINAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-16(2)25-18(4)14-21(19(25)5)22(26)24-11-9-23(10-12-24)15-20-8-6-7-17(3)13-20/h6-8,13-14,16H,9-12,15H2,1-5H3.
What are the key properties of (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 353.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 9105727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).