(2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile

C21H23N3O2 — CID 95967681

IUPAC(2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile
SMILESCOCc1ccccc1C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1
InChIInChI=1S/C21H23N3O2/c1-26-16-18-9-5-6-10-20(18)21(25)24-12-11-23(19(13-22)15-24)14-17-7-3-2-4-8-17/h2-10,19H,11-12,14-16H2,1H3/t19-/m0/s1
InChIKeyNAPMSSCZYKLEQW-IBGZPJMESA-N
MW349.43 g/mol
LogP2.68
Rot. Bonds5

About (2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile

(2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile (PubChem CID 95967681) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name(2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile
PubChem CID95967681
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile
SMILESCOCc1ccccc1C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1
InChIInChI=1S/C21H23N3O2/c1-26-16-18-9-5-6-10-20(18)21(25)24-12-11-23(19(13-22)15-24)14-17-7-3-2-4-8-17/h2-10,19H,11-12,14-16H2,1H3/t19-/m0/s1
InChIKeyNAPMSSCZYKLEQW-IBGZPJMESA-N
XLogP2.68
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile
CID 95967687
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
1-benzyl-4-(4-chloropyridine-2-carbonyl)piperazine-2-carbonitrile
CID 71875940
(2S)-1-benzyl-4-(3-thiophen-3-ylpropanoyl)piperazine-2-carbonitrile
CID 95967677
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-(methoxymethyl)phenyl]methanone
CID 78861722
methoxymethylbenzene;2-(methoxymethyl)benzoic acid
CID 175486457
[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-[2-(methoxymethyl)phenyl]methanone
CID 96500622
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
3-fluoro-1-[2-(methoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119258547
[2-(methoxymethyl)phenyl]-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129346773
N-[[1-[2-(methoxymethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 51083128
[2-(methoxymethyl)phenyl]-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 94816596

Frequently Asked Questions

What is the IUPAC name of (2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile?
The IUPAC name of (2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile (CID 95967681) is (2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile.
What is the SMILES notation for (2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile?
The canonical SMILES for (2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile is COCc1ccccc1C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1.
What is the InChIKey of (2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile?
The InChIKey is NAPMSSCZYKLEQW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O2/c1-26-16-18-9-5-6-10-20(18)21(25)24-12-11-23(19(13-22)15-24)14-17-7-3-2-4-8-17/h2-10,19H,11-12,14-16H2,1H3/t19-/m0/s1.
What are the key properties of (2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile?
(2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile has a molecular weight of 349.43 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-benzyl-4-[2-(methoxymethyl)benzoyl]piperazine-2-carbonitrile is sourced from PubChem (CID 95967681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).