[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-pyrrolidin-3-ylphenyl)methanone;dihydrochloride

C23H31Cl2N3O — CID 154894827

IUPAC[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-pyrrolidin-3-ylphenyl)methanone;dihydrochloride
SMILESCc1cccc(CN2CCN(C(=O)c3ccccc3C3CCNC3)CC2)c1.Cl.Cl
InChIInChI=1S/C23H29N3O.2ClH/c1-18-5-4-6-19(15-18)17-25-11-13-26(14-12-25)23(27)22-8-3-2-7-21(22)20-9-10-24-16-20;;/h2-8,15,20,24H,9-14,16-17H2,1H3;2*1H
InChIKeyPWTMHYUVZIJIKW-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.87
Rot. Bonds4

About [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-pyrrolidin-3-ylphenyl)methanone;dihydrochloride

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-pyrrolidin-3-ylphenyl)methanone;dihydrochloride (PubChem CID 154894827) has the molecular formula C23H31Cl2N3O and a molecular weight of 436.43 g/mol. Its IUPAC name is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-pyrrolidin-3-ylphenyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-pyrrolidin-3-ylphenyl)methanone;dihydrochloride
PubChem CID154894827
Molecular FormulaC23H31Cl2N3O
Molecular Weight436.43 g/mol
Exact Mass435.18
IUPAC Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-pyrrolidin-3-ylphenyl)methanone;dihydrochloride
SMILESCc1cccc(CN2CCN(C(=O)c3ccccc3C3CCNC3)CC2)c1.Cl.Cl
InChIInChI=1S/C23H29N3O.2ClH/c1-18-5-4-6-19(15-18)17-25-11-13-26(14-12-25)23(27)22-8-3-2-7-21(22)20-9-10-24-16-20;;/h2-8,15,20,24H,9-14,16-17H2,1H3;2*1H
InChIKeyPWTMHYUVZIJIKW-UHFFFAOYSA-N
XLogP3.87
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[2-[(3S)-pyrrolidin-3-yl]phenyl]methanone
CID 95880904
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone
CID 119832310
(2,3-dichlorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325337
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 55465377
(5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640078
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]phenyl]methanone
CID 95876601
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
(1,5-dimethylpyrazol-4-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19478078
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
1-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 3014358
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120631483
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 9105727

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-pyrrolidin-3-ylphenyl)methanone;dihydrochloride?
The IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-pyrrolidin-3-ylphenyl)methanone;dihydrochloride (CID 154894827) is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-pyrrolidin-3-ylphenyl)methanone;dihydrochloride.
What is the SMILES notation for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-pyrrolidin-3-ylphenyl)methanone;dihydrochloride?
The canonical SMILES for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-pyrrolidin-3-ylphenyl)methanone;dihydrochloride is Cc1cccc(CN2CCN(C(=O)c3ccccc3C3CCNC3)CC2)c1.Cl.Cl.
What is the InChIKey of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-pyrrolidin-3-ylphenyl)methanone;dihydrochloride?
The InChIKey is PWTMHYUVZIJIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O.2ClH/c1-18-5-4-6-19(15-18)17-25-11-13-26(14-12-25)23(27)22-8-3-2-7-21(22)20-9-10-24-16-20;;/h2-8,15,20,24H,9-14,16-17H2,1H3;2*1H.
What are the key properties of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-pyrrolidin-3-ylphenyl)methanone;dihydrochloride?
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-pyrrolidin-3-ylphenyl)methanone;dihydrochloride has a molecular weight of 436.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-pyrrolidin-3-ylphenyl)methanone;dihydrochloride is sourced from PubChem (CID 154894827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).