tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate

C36H40N2O5 — CID 54275954

IUPACtert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(OCC(=O)NCc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C36H40N2O5/c1-36(2,3)43-35(40)38-20-19-32(33(23-38)42-24-27-13-14-28-11-7-8-12-30(28)21-27)29-15-17-31(18-16-29)41-25-34(39)37-22-26-9-5-4-6-10-26/h4-18,21,32-33H,19-20,22-25H2,1-3H3,(H,37,39)
InChIKeyRNLAFROAVKRQKF-UHFFFAOYSA-N
MW580.73 g/mol
LogP6.84
Rot. Bonds9

About tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate

tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate (PubChem CID 54275954) has the molecular formula C36H40N2O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
PubChem CID54275954
Molecular FormulaC36H40N2O5
Molecular Weight580.73 g/mol
Exact Mass580.29
IUPAC Nametert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(OCC(=O)NCc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C36H40N2O5/c1-36(2,3)43-35(40)38-20-19-32(33(23-38)42-24-27-13-14-28-11-7-8-12-30(28)21-27)29-15-17-31(18-16-29)41-25-34(39)37-22-26-9-5-4-6-10-26/h4-18,21,32-33H,19-20,22-25H2,1-3H3,(H,37,39)
InChIKeyRNLAFROAVKRQKF-UHFFFAOYSA-N
XLogP6.84
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 86604407
tert-butyl 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787592
tert-butyl 4-[4-[2-(furan-3-carbonyloxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22126969
tert-butyl 4-(furan-3-yl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 69224292
tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate
CID 54214747
benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 159062385
tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787611
tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 54514912
tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 57265518
tert-butyl 4-[4-(2-hydroxyethyl)phenyl]-3-[(1-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylate
CID 91308798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate (CID 54275954) is tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(OCC(=O)NCc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1.
What is the InChIKey of tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The InChIKey is RNLAFROAVKRQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O5/c1-36(2,3)43-35(40)38-20-19-32(33(23-38)42-24-27-13-14-28-11-7-8-12-30(28)21-27)29-15-17-31(18-16-29)41-25-34(39)37-22-26-9-5-4-6-10-26/h4-18,21,32-33H,19-20,22-25H2,1-3H3,(H,37,39).
What are the key properties of tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate has a molecular weight of 580.73 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 54275954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).