[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone

C26H27BrN2O3 — CID 92771946

IUPAC[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C26H27BrN2O3/c1-31-22-9-6-10-23(32-2)24(22)26(30)29-17-15-28(16-18-29)25(19-7-4-3-5-8-19)20-11-13-21(27)14-12-20/h3-14,25H,15-18H2,1-2H3/t25-/m0/s1
InChIKeyMIFMUZRNHGZSRE-VWLOTQADSA-N
MW495.42 g/mol
LogP5.01
Rot. Bonds6

About [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone

[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone (PubChem CID 92771946) has the molecular formula C26H27BrN2O3 and a molecular weight of 495.42 g/mol. Its IUPAC name is [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
PubChem CID92771946
Molecular FormulaC26H27BrN2O3
Molecular Weight495.42 g/mol
Exact Mass494.12
IUPAC Name[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C26H27BrN2O3/c1-31-22-9-6-10-23(32-2)24(22)26(30)29-17-15-28(16-18-29)25(19-7-4-3-5-8-19)20-11-13-21(27)14-12-20/h3-14,25H,15-18H2,1-2H3/t25-/m0/s1
InChIKeyMIFMUZRNHGZSRE-VWLOTQADSA-N
XLogP5.01
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 92769784
(4-benzhydrylpiperazin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone
CID 112760338
[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-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769109
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 92769694
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1002548
(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92769934
1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92760743
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 92818779
3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
CID 1167270
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylethanone
CID 92768650

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The IUPAC name of [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone (CID 92771946) is [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone is COc1cccc(OC)c1C(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1.
What is the InChIKey of [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The InChIKey is MIFMUZRNHGZSRE-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27BrN2O3/c1-31-22-9-6-10-23(32-2)24(22)26(30)29-17-15-28(16-18-29)25(19-7-4-3-5-8-19)20-11-13-21(27)14-12-20/h3-14,25H,15-18H2,1-2H3/t25-/m0/s1.
What are the key properties of [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone?
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone has a molecular weight of 495.42 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 92771946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).