tert-butyl 2-[2-[2-[4-(4-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate

C29H41NO4 — CID 139719883

IUPACtert-butyl 2-[2-[2-[4-(4-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate
SMILESCOc1ccc(CCCCc2ccccc2OCCC2CCCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H41NO4/c1-29(2,3)34-28(31)30-21-10-9-14-25(30)20-22-33-27-15-8-7-13-24(27)12-6-5-11-23-16-18-26(32-4)19-17-23/h7-8,13,15-19,25H,5-6,9-12,14,20-22H2,1-4H3
InChIKeyLHARDPSUANCQHV-UHFFFAOYSA-N
MW467.65 g/mol
LogP6.82
Rot. Bonds10

About tert-butyl 2-[2-[2-[4-(4-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate

tert-butyl 2-[2-[2-[4-(4-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate (PubChem CID 139719883) has the molecular formula C29H41NO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[4-(4-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[4-(4-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate
PubChem CID139719883
Molecular FormulaC29H41NO4
Molecular Weight467.65 g/mol
Exact Mass467.30
IUPAC Nametert-butyl 2-[2-[2-[4-(4-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate
SMILESCOc1ccc(CCCCc2ccccc2OCCC2CCCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H41NO4/c1-29(2,3)34-28(31)30-21-10-9-14-25(30)20-22-33-27-15-8-7-13-24(27)12-6-5-11-23-16-18-26(32-4)19-17-23/h7-8,13,15-19,25H,5-6,9-12,14,20-22H2,1-4H3
InChIKeyLHARDPSUANCQHV-UHFFFAOYSA-N
XLogP6.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[2-[2-[4-(3-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate
CID 151773902
tert-butyl 4-[2-[4-(4-methoxyphenyl)butyl]phenoxy]piperidine-1-carboxylate
CID 139719915
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
ethyl (2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 10524872
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539
1-methyl-2-[2-[2-(4-phenylbutyl)phenoxy]ethyl]piperidine;hydrochloride
CID 57497614
tert-butyl (2S)-2-[2-(1,3-benzoxazol-2-yloxy)ethyl]piperidine-1-carboxylate
CID 97173355
tert-butyl (2R)-2-[2-(1,3-benzoxazol-2-yloxy)ethyl]piperidine-1-carboxylate
CID 97173354
tert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 54279493
tert-butyl (2R)-2-[2-(1,3-benzothiazol-2-yloxy)ethyl]piperidine-1-carboxylate
CID 97173356
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304
tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 86327071

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[4-(4-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[2-[4-(4-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate (CID 139719883) is tert-butyl 2-[2-[2-[4-(4-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[2-[4-(4-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[2-[4-(4-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate is COc1ccc(CCCCc2ccccc2OCCC2CCCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[2-[2-[4-(4-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is LHARDPSUANCQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO4/c1-29(2,3)34-28(31)30-21-10-9-14-25(30)20-22-33-27-15-8-7-13-24(27)12-6-5-11-23-16-18-26(32-4)19-17-23/h7-8,13,15-19,25H,5-6,9-12,14,20-22H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[2-[4-(4-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate?
tert-butyl 2-[2-[2-[4-(4-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 467.65 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[4-(4-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 139719883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).