tert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate

C20H30N4O2 — CID 163389446

IUPACtert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(C)(C)C#N)ccn2)CC1(C)C
InChIInChI=1S/C20H30N4O2/c1-18(2,3)26-17(25)24-11-10-23(14-20(24,6)7)16-12-15(8-9-22-16)19(4,5)13-21/h8-9,12H,10-11,14H2,1-7H3
InChIKeyHUAMOHQQPHZINH-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate

tert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate (PubChem CID 163389446) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate
PubChem CID163389446
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Nametert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(C)(C)C#N)ccn2)CC1(C)C
InChIInChI=1S/C20H30N4O2/c1-18(2,3)26-17(25)24-11-10-23(14-20(24,6)7)16-12-15(8-9-22-16)19(4,5)13-21/h8-9,12H,10-11,14H2,1-7H3
InChIKeyHUAMOHQQPHZINH-UHFFFAOYSA-N
XLogP3.72
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate
CID 168888348
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 97176975
tert-butyl 4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethylpiperazine-1-carboxylate
CID 66645627
tert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate
CID 134296931
tert-butyl 7-(4-fluoro-5-methyl-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 176665673
tert-butyl 6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175704989
tert-butyl 4,4-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
CID 166543205
2-(2-chloro-4-pyridinyl)-2-methylpropanenitrile
CID 131271060
tert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
CID 170553860
tert-butyl 4-[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]-2,2-dimethylpiperazine-1-carboxylate
CID 167400712
tert-butyl 4-(6-cyclopropylpyridine-2-carbonyl)-2,2-dimethylpiperazine-1-carboxylate
CID 86688247

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate (CID 163389446) is tert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(C(C)(C)C#N)ccn2)CC1(C)C.
What is the InChIKey of tert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate?
The InChIKey is HUAMOHQQPHZINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-18(2,3)26-17(25)24-11-10-23(14-20(24,6)7)16-12-15(8-9-22-16)19(4,5)13-21/h8-9,12H,10-11,14H2,1-7H3.
What are the key properties of tert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate has a molecular weight of 358.49 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 163389446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).