ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate

C15H19N3O2 — CID 107928001

IUPACethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(C)cc2C#N)CC1
InChIInChI=1S/C15H19N3O2/c1-3-20-15(19)18-8-6-17(7-9-18)14-5-4-12(2)10-13(14)11-16/h4-5,10H,3,6-9H2,1-2H3
InChIKeyXMMQBIZHEWTBQM-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.15
Rot. Bonds2

About ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate

ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate (PubChem CID 107928001) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
PubChem CID107928001
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(C)cc2C#N)CC1
InChIInChI=1S/C15H19N3O2/c1-3-20-15(19)18-8-6-17(7-9-18)14-5-4-12(2)10-13(14)11-16/h4-5,10H,3,6-9H2,1-2H3
InChIKeyXMMQBIZHEWTBQM-UHFFFAOYSA-N
XLogP2.15
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 107877589
ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate
CID 169336537
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
ethyl 4-(4-cyano-2,6-difluorophenyl)piperazine-1-carboxylate
CID 60602596
ethyl 4-(6-methyl-4-oxothiochromen-3-yl)piperazine-1-carboxylate
CID 7216443
1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 107926648
5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772543
ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate
CID 107876779

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate (CID 107928001) is ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(C)cc2C#N)CC1.
What is the InChIKey of ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate?
The InChIKey is XMMQBIZHEWTBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-20-15(19)18-8-6-17(7-9-18)14-5-4-12(2)10-13(14)11-16/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate?
ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 107928001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).