[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone

C25H25BrN2O — CID 92769109

IUPAC[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C25H25BrN2O/c1-19-6-5-9-22(18-19)25(29)28-16-14-27(15-17-28)24(20-7-3-2-4-8-20)21-10-12-23(26)13-11-21/h2-13,18,24H,14-17H2,1H3/t24-/m0/s1
InChIKeyJQIOUNWHGHCQGR-DEOSSOPVSA-N
MW449.39 g/mol
LogP5.30
Rot. Bonds4

About [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone

[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone (PubChem CID 92769109) has the molecular formula C25H25BrN2O and a molecular weight of 449.39 g/mol. Its IUPAC name is [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
PubChem CID92769109
Molecular FormulaC25H25BrN2O
Molecular Weight449.39 g/mol
Exact Mass448.12
IUPAC Name[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C25H25BrN2O/c1-19-6-5-9-22(18-19)25(29)28-16-14-27(15-17-28)24(20-7-3-2-4-8-20)21-10-12-23(26)13-11-21/h2-13,18,24H,14-17H2,1H3/t24-/m0/s1
InChIKeyJQIOUNWHGHCQGR-DEOSSOPVSA-N
XLogP5.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 92769784
3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 46099707
(3-fluorophenyl)-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100477
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 92769694
[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46100068
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92769177
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 92771946
(4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone
CID 166114755
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
[4-(3-methylbenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110365418

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone (CID 92769109) is [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Br)cc3)CC2)c1.
What is the InChIKey of [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is JQIOUNWHGHCQGR-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25BrN2O/c1-19-6-5-9-22(18-19)25(29)28-16-14-27(15-17-28)24(20-7-3-2-4-8-20)21-10-12-23(26)13-11-21/h2-13,18,24H,14-17H2,1H3/t24-/m0/s1.
What are the key properties of [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone?
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 449.39 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 92769109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).