tert-butyl 4-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]piperazine-1-carboxylate

C31H38N4O4 — CID 166633220

IUPACtert-butyl 4-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4ccccc4)nc3)cc2)CC1
InChIInChI=1S/C31H38N4O4/c1-31(2,3)39-30(37)35-17-15-34(16-18-35)19-20-38-28-13-10-25(11-14-28)26-9-12-27(32-23-26)21-29(36)33-22-24-7-5-4-6-8-24/h4-14,23H,15-22H2,1-3H3,(H,33,36)
InChIKeyYZNQXICDHDFEHF-UHFFFAOYSA-N
MW530.67 g/mol
LogP4.54
Rot. Bonds9

About tert-butyl 4-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 166633220) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]piperazine-1-carboxylate
PubChem CID166633220
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Nametert-butyl 4-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4ccccc4)nc3)cc2)CC1
InChIInChI=1S/C31H38N4O4/c1-31(2,3)39-30(37)35-17-15-34(16-18-35)19-20-38-28-13-10-25(11-14-28)26-9-12-27(32-23-26)21-29(36)33-22-24-7-5-4-6-8-24/h4-14,23H,15-22H2,1-3H3,(H,33,36)
InChIKeyYZNQXICDHDFEHF-UHFFFAOYSA-N
XLogP4.54
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]piperazine-1-carboxylate (CID 166633220) is tert-butyl 4-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4ccccc4)nc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is YZNQXICDHDFEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-31(2,3)39-30(37)35-17-15-34(16-18-35)19-20-38-28-13-10-25(11-14-28)26-9-12-27(32-23-26)21-29(36)33-22-24-7-5-4-6-8-24/h4-14,23H,15-22H2,1-3H3,(H,33,36).
What are the key properties of tert-butyl 4-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 166633220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).