benzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate

C21H23N3O2 — CID 110349721

IUPACbenzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate
SMILESCc1ccccc1C(C#N)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H23N3O2/c1-17-7-5-6-10-19(17)20(15-22)23-11-13-24(14-12-23)21(25)26-16-18-8-3-2-4-9-18/h2-10,20H,11-14,16H2,1H3
InChIKeyIVOUKBJXUZFJKI-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.51
Rot. Bonds4

About benzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate

benzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 110349721) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is benzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate
PubChem CID110349721
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Namebenzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate
SMILESCc1ccccc1C(C#N)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H23N3O2/c1-17-7-5-6-10-19(17)20(15-22)23-11-13-24(14-12-23)21(25)26-16-18-8-3-2-4-9-18/h2-10,20H,11-14,16H2,1H3
InChIKeyIVOUKBJXUZFJKI-UHFFFAOYSA-N
XLogP3.51
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile
CID 110349687
benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
CID 108567498
benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate
CID 90862168
benzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate
CID 59470746
benzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride
CID 86675018
benzyl piperidine-1-carboxylate
CID 158057698
ethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate
CID 84757482
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 4-propanethioylpiperazine-1-carboxylate
CID 123985918

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate (CID 110349721) is benzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate is Cc1ccccc1C(C#N)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is IVOUKBJXUZFJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-17-7-5-6-10-19(17)20(15-22)23-11-13-24(14-12-23)21(25)26-16-18-8-3-2-4-9-18/h2-10,20H,11-14,16H2,1H3.
What are the key properties of benzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate?
benzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 110349721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).