tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate

C18H24N4O3 — CID 166021789

IUPACtert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
SMILESCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1
InChIInChI=1S/C18H24N4O3/c1-18(2,3)25-17(24)22-9-7-21(8-10-22)15-6-5-13(16(23)20-4)11-14(15)12-19/h5-6,11H,7-10H2,1-4H3,(H,20,23)
InChIKeyKHQXBVHKDCWTHA-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.97
Rot. Bonds2

About tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate (PubChem CID 166021789) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
PubChem CID166021789
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Nametert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
SMILESCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1
InChIInChI=1S/C18H24N4O3/c1-18(2,3)25-17(24)22-9-7-21(8-10-22)15-6-5-13(16(23)20-4)11-14(15)12-19/h5-6,11H,7-10H2,1-4H3,(H,20,23)
InChIKeyKHQXBVHKDCWTHA-UHFFFAOYSA-N
XLogP1.97
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate
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tert-butyl 4-[4-[(methylcarbamoylamino)carbamoyl]phenyl]piperazine-1-carboxylate
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tert-butyl 4-[2-methyl-7-(methylcarbamoyl)-1-benzofuran-4-yl]piperazine-1-carboxylate
CID 170380641
tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate (CID 166021789) is tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate is CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1.
What is the InChIKey of tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate?
The InChIKey is KHQXBVHKDCWTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-18(2,3)25-17(24)22-9-7-21(8-10-22)15-6-5-13(16(23)20-4)11-14(15)12-19/h5-6,11H,7-10H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate has a molecular weight of 344.42 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 166021789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).