[4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

C21H26N2O — CID 796451

IUPAC[4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCC[C@H](C)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C21H26N2O/c1-3-17(2)22-13-15-23(16-14-22)21(24)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,17H,3,13-16H2,1-2H3/t17-/m0/s1
InChIKeyDQJODXFZFLJESH-KRWDZBQOSA-N
MW322.45 g/mol
LogP3.91
Rot. Bonds4

About [4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

[4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 796451) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is [4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
PubChem CID796451
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name[4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCC[C@H](C)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C21H26N2O/c1-3-17(2)22-13-15-23(16-14-22)21(24)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,17H,3,13-16H2,1-2H3/t17-/m0/s1
InChIKeyDQJODXFZFLJESH-KRWDZBQOSA-N
XLogP3.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-butan-2-ylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
CID 113072939
(4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107728492
(4-butan-2-ylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 55116787
2-methylpropyl 4-(4-phenylbenzoyl)piperazine-1-carboxylate
CID 108567740
(4-butan-2-ylpiperazin-1-yl)-(6-chloro-3-pyridinyl)methanone
CID 62776003
(3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62773614
4-(4-phenylbenzoyl)piperazine-1-carbaldehyde
CID 950270
(4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid
CID 2880105
(2S)-2-phenyl-2-[4-(4-phenylbenzoyl)piperazin-1-yl]acetonitrile
CID 51556240
(3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778016
(4-butan-2-ylpiperazin-1-yl)-(2,3-dihydroxyphenyl)methanone
CID 114344300
2-(4-benzoylpiperazin-1-yl)butanenitrile
CID 63337423

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (CID 796451) is [4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is CC[C@H](C)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of [4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is DQJODXFZFLJESH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N2O/c1-3-17(2)22-13-15-23(16-14-22)21(24)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,17H,3,13-16H2,1-2H3/t17-/m0/s1.
What are the key properties of [4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
[4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 322.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-butan-2-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 796451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).