(2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile

C20H21N3O2 — CID 95967687

IUPAC(2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile
SMILESCc1ccc(C(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)c(O)c1
InChIInChI=1S/C20H21N3O2/c1-15-7-8-18(19(24)11-15)20(25)23-10-9-22(17(12-21)14-23)13-16-5-3-2-4-6-16/h2-8,11,17,24H,9-10,13-14H2,1H3/t17-/m1/s1
InChIKeyDLDCDXWBBYYVID-QGZVFWFLSA-N
MW335.41 g/mol
LogP2.55
Rot. Bonds3

About (2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile

(2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile (PubChem CID 95967687) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile
PubChem CID95967687
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile
SMILESCc1ccc(C(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)c(O)c1
InChIInChI=1S/C20H21N3O2/c1-15-7-8-18(19(24)11-15)20(25)23-10-9-22(17(12-21)14-23)13-16-5-3-2-4-6-16/h2-8,11,17,24H,9-10,13-14H2,1H3/t17-/m1/s1
InChIKeyDLDCDXWBBYYVID-QGZVFWFLSA-N
XLogP2.55
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile
CID 95967681
1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile
CID 71875940
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
N-[[(2S,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-hydroxy-4-methylbenzamide
CID 97069938
2-[1-(2-hydroxy-4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64602979
(3,4-dimethylpyrrolidin-1-yl)-(2-hydroxy-4-methylphenyl)methanone
CID 79039969
(2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile
CID 95967677
(2-hydroxy-4-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426616
N-(1-benzylpyrrolidin-3-yl)-2-hydroxy-4-methylbenzamide
CID 55376410
[4-(cyclopropylmethyl)piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 61062640
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
1-benzylpiperidine-2-carbonitrile;4-methylbenzene-1,3-dicarboxylic acid
CID 174558531

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile?
The IUPAC name of (2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile (CID 95967687) is (2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile.
What is the SMILES notation for (2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile?
The canonical SMILES for (2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile is Cc1ccc(C(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)c(O)c1.
What is the InChIKey of (2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile?
The InChIKey is DLDCDXWBBYYVID-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-15-7-8-18(19(24)11-15)20(25)23-10-9-22(17(12-21)14-23)13-16-5-3-2-4-6-16/h2-8,11,17,24H,9-10,13-14H2,1H3/t17-/m1/s1.
What are the key properties of (2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile?
(2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile has a molecular weight of 335.41 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile is sourced from PubChem (CID 95967687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).