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

C23H32N4O3 — CID 170576656

IUPACtert-butyl 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(CN)c1
InChIInChI=1S/C23H32N4O3/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/h6-10,15H,5,11-14,16,24H2,1-4H3
InChIKeyYBZVIYSMOFLHBS-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.66
Rot. Bonds5

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

tert-butyl 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate (PubChem CID 170576656) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate
PubChem CID170576656
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Nametert-butyl 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(CN)c1
InChIInChI=1S/C23H32N4O3/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/h6-10,15H,5,11-14,16,24H2,1-4H3
InChIKeyYBZVIYSMOFLHBS-UHFFFAOYSA-N
XLogP3.66
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane
CID 170576680
4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
CID 170325188
tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111050757
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
1-O-tert-butyl 4-O-methyl 4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-1,4-dicarboxylate
CID 156502333
tert-butyl 4-(5-aminoquinolin-8-yl)piperazine-1-carboxylate
CID 75537190
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate
CID 107876779
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196
tert-butyl 4-[3-(2,3,4,5-tetrahydropyridin-6-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 102541732
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate (CID 170576656) is tert-butyl 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate is CCOc1ncccc1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(CN)c1.
What is the InChIKey of tert-butyl 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate?
The InChIKey is YBZVIYSMOFLHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/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/h6-10,15H,5,11-14,16,24H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 170576656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).