(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone

C22H27N3O — CID 113078901

IUPAC(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(c3ccc(N4CCCC4)cc3)CC2)c1
InChIInChI=1S/C22H27N3O/c1-18-5-4-6-19(17-18)22(26)25-15-13-24(14-16-25)21-9-7-20(8-10-21)23-11-2-3-12-23/h4-10,17H,2-3,11-16H2,1H3
InChIKeySJNREZPUHNMWQE-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.56
Rot. Bonds3

About (3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone

(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone (PubChem CID 113078901) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is (3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
PubChem CID113078901
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(c3ccc(N4CCCC4)cc3)CC2)c1
InChIInChI=1S/C22H27N3O/c1-18-5-4-6-19(17-18)22(26)25-15-13-24(14-16-25)21-9-7-20(8-10-21)23-11-2-3-12-23/h4-10,17H,2-3,11-16H2,1H3
InChIKeySJNREZPUHNMWQE-UHFFFAOYSA-N
XLogP3.56
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[4-(3-methylphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295146
[4-(3,5-dimethylphenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113075595
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113080334
(3-methylphenyl)-[4-(4-phenoxyphenyl)piperazin-1-yl]methanone
CID 113079200
[4-[4-(diethylamino)phenyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 113078827
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
(3-methylphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 70702517
[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113079565
[4-(3-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113079249
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
[4-(3-methylphenyl)piperazin-1-yl]-[3-(morpholine-4-carbonyl)phenyl]methanone
CID 109052867

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone (CID 113078901) is (3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone is Cc1cccc(C(=O)N2CCN(c3ccc(N4CCCC4)cc3)CC2)c1.
What is the InChIKey of (3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone?
The InChIKey is SJNREZPUHNMWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-18-5-4-6-19(17-18)22(26)25-15-13-24(14-16-25)21-9-7-20(8-10-21)23-11-2-3-12-23/h4-10,17H,2-3,11-16H2,1H3.
What are the key properties of (3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone?
(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone has a molecular weight of 349.48 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 113078901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).