1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one

C23H29BrN2O — CID 92760743

IUPAC1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H29BrN2O/c1-3-18(4-2)23(27)26-16-14-25(15-17-26)22(19-8-6-5-7-9-19)20-10-12-21(24)13-11-20/h5-13,18,22H,3-4,14-17H2,1-2H3/t22-/m0/s1
InChIKeyDTBXJAUBSZACAI-QFIPXVFZSA-N
MW429.40 g/mol
LogP5.12
Rot. Bonds6

About 1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one

1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one (PubChem CID 92760743) has the molecular formula C23H29BrN2O and a molecular weight of 429.40 g/mol. Its IUPAC name is 1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one
PubChem CID92760743
Molecular FormulaC23H29BrN2O
Molecular Weight429.40 g/mol
Exact Mass428.15
IUPAC Name1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H29BrN2O/c1-3-18(4-2)23(27)26-16-14-25(15-17-26)22(19-8-6-5-7-9-19)20-10-12-21(24)13-11-20/h5-13,18,22H,3-4,14-17H2,1-2H3/t22-/m0/s1
InChIKeyDTBXJAUBSZACAI-QFIPXVFZSA-N
XLogP5.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92769934
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylethanone
CID 92768650
(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770642
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92769177
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 92771946
2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride
CID 68930763
[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)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46100068
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 92769392
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 92818779
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one (CID 92760743) is 1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one?
The InChIKey is DTBXJAUBSZACAI-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29BrN2O/c1-3-18(4-2)23(27)26-16-14-25(15-17-26)22(19-8-6-5-7-9-19)20-10-12-21(24)13-11-20/h5-13,18,22H,3-4,14-17H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one?
1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one has a molecular weight of 429.40 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 92760743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).