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

C24H30BrN3O — CID 143256976

IUPAC(4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(CN2CCN(C3CCN(C(=O)c4ccc(Br)c(C)c4)C3)CC2)cc1
InChIInChI=1S/C24H30BrN3O/c1-18-3-5-20(6-4-18)16-26-11-13-27(14-12-26)22-9-10-28(17-22)24(29)21-7-8-23(25)19(2)15-21/h3-8,15,22H,9-14,16-17H2,1-2H3
InChIKeyIJXVUUICHLZQAZ-UHFFFAOYSA-N
MW456.43 g/mol
LogP4.10
Rot. Bonds4

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

(4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone (PubChem CID 143256976) has the molecular formula C24H30BrN3O and a molecular weight of 456.43 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone
PubChem CID143256976
Molecular FormulaC24H30BrN3O
Molecular Weight456.43 g/mol
Exact Mass455.16
IUPAC Name(4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(CN2CCN(C3CCN(C(=O)c4ccc(Br)c(C)c4)C3)CC2)cc1
InChIInChI=1S/C24H30BrN3O/c1-18-3-5-20(6-4-18)16-26-11-13-27(14-12-26)22-9-10-28(17-22)24(29)21-7-8-23(25)19(2)15-21/h3-8,15,22H,9-14,16-17H2,1-2H3
InChIKeyIJXVUUICHLZQAZ-UHFFFAOYSA-N
XLogP4.10
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143257047
(4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115770446
(4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 115770674
(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 79458515
(4-hydroxy-3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 103951868
(4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 112705975
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
N-[5-chloro-2-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-1-carbonyl]cyclohexa-1,5-dien-1-yl]benzamide
CID 143256967
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-bromo-3-chlorophenyl)methanone
CID 81005040
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-3-methylphenyl)methanone
CID 54906207
N-[1-(4-bromo-3-methylbenzoyl)piperidin-4-yl]acetamide
CID 115770342
(4-bromo-3-hydroxyphenyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 103873505

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone (CID 143256976) is (4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone is Cc1ccc(CN2CCN(C3CCN(C(=O)c4ccc(Br)c(C)c4)C3)CC2)cc1.
What is the InChIKey of (4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone?
The InChIKey is IJXVUUICHLZQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O/c1-18-3-5-20(6-4-18)16-26-11-13-27(14-12-26)22-9-10-28(17-22)24(29)21-7-8-23(25)19(2)15-21/h3-8,15,22H,9-14,16-17H2,1-2H3.
What are the key properties of (4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone?
(4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone has a molecular weight of 456.43 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 143256976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).