tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane

C27H40N4O3 — CID 170576680

IUPACtert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane
SMILESCC.CC.CCOc1ncccc1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1
InChIInChI=1S/C23H28N4O3.2C2H6/c1-5-29-21-19(7-6-10-25-21)17-8-9-20(18(15-17)16-24)26-11-13-27(14-12-26)22(28)30-23(2,3)4;2*1-2/h6-10,15H,5,11-14H2,1-4H3;2*1-2H3
InChIKeyJRVOQAUZGAOLHL-UHFFFAOYSA-N
MW468.64 g/mol
LogP6.13
Rot. Bonds4

About tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane

tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane (PubChem CID 170576680) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane
PubChem CID170576680
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Nametert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane
SMILESCC.CC.CCOc1ncccc1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1
InChIInChI=1S/C23H28N4O3.2C2H6/c1-5-29-21-19(7-6-10-25-21)17-8-9-20(18(15-17)16-24)26-11-13-27(14-12-26)22(28)30-23(2,3)4;2*1-2/h6-10,15H,5,11-14H2,1-4H3;2*1-2H3
InChIKeyJRVOQAUZGAOLHL-UHFFFAOYSA-N
XLogP6.13
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate
CID 170576656
1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
CID 156502806
3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid
CID 118946250
tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
CID 166021789
N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide
CID 156523552
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate
CID 167443704
tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 66524905
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate
CID 156502555
ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate
CID 68702088
tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate
CID 118946246

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane (CID 170576680) is tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane is CC.CC.CCOc1ncccc1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1.
What is the InChIKey of tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane?
The InChIKey is JRVOQAUZGAOLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3.2C2H6/c1-5-29-21-19(7-6-10-25-21)17-8-9-20(18(15-17)16-24)26-11-13-27(14-12-26)22(28)30-23(2,3)4;2*1-2/h6-10,15H,5,11-14H2,1-4H3;2*1-2H3.
What are the key properties of tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane?
tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane has a molecular weight of 468.64 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 170576680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).