tert-butyl 3-[2-[2-(2-acetamidoethyl)phenoxy]ethoxy]-4-(4-methoxyphenyl)piperidine-1-carboxylate

C29H40N2O6 — CID 68503954

IUPACtert-butyl 3-[2-[2-(2-acetamidoethyl)phenoxy]ethoxy]-4-(4-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2OCCOc2ccccc2CCNC(C)=O)cc1
InChIInChI=1S/C29H40N2O6/c1-21(32)30-16-14-23-8-6-7-9-26(23)35-18-19-36-27-20-31(28(33)37-29(2,3)4)17-15-25(27)22-10-12-24(34-5)13-11-22/h6-13,25,27H,14-20H2,1-5H3,(H,30,32)
InChIKeyWHEZGQFTCDLKRZ-UHFFFAOYSA-N
MW512.65 g/mol
LogP4.56
Rot. Bonds10

About tert-butyl 3-[2-[2-(2-acetamidoethyl)phenoxy]ethoxy]-4-(4-methoxyphenyl)piperidine-1-carboxylate

tert-butyl 3-[2-[2-(2-acetamidoethyl)phenoxy]ethoxy]-4-(4-methoxyphenyl)piperidine-1-carboxylate (PubChem CID 68503954) has the molecular formula C29H40N2O6 and a molecular weight of 512.65 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-(2-acetamidoethyl)phenoxy]ethoxy]-4-(4-methoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-(2-acetamidoethyl)phenoxy]ethoxy]-4-(4-methoxyphenyl)piperidine-1-carboxylate
PubChem CID68503954
Molecular FormulaC29H40N2O6
Molecular Weight512.65 g/mol
Exact Mass512.29
IUPAC Nametert-butyl 3-[2-[2-(2-acetamidoethyl)phenoxy]ethoxy]-4-(4-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2OCCOc2ccccc2CCNC(C)=O)cc1
InChIInChI=1S/C29H40N2O6/c1-21(32)30-16-14-23-8-6-7-9-26(23)35-18-19-36-27-20-31(28(33)37-29(2,3)4)17-15-25(27)22-10-12-24(34-5)13-11-22/h6-13,25,27H,14-20H2,1-5H3,(H,30,32)
InChIKeyWHEZGQFTCDLKRZ-UHFFFAOYSA-N
XLogP4.56
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[2-(2-acetamidoethyl)-5-fluorophenoxy]ethoxy]-4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidine-1-carboxylate
CID 68505109
tert-butyl 3-[2-[2-(hydroxymethyl)phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 68501214
tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[2-(3-methylsulfonylpropyl)phenoxy]ethoxy]piperidine-1-carboxylate
CID 68503699
3-[2-[2-(2-acetamidoethyl)-4-methylphenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
CID 68505494
tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 86604407
3-[2-[2-[3-(hydroxymethylamino)-3-oxopropyl]phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
CID 90948563
tert-butyl (3S)-3-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 68633732
tert-butyl 4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]-3-prop-2-enoxypiperidine-1-carboxylate
CID 68501175
tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate
CID 54214747
tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate
CID 91322053
tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54275954
N-[2-[2-[2-[1-(2-aminopropanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide
CID 69106973

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-(2-acetamidoethyl)phenoxy]ethoxy]-4-(4-methoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[2-(2-acetamidoethyl)phenoxy]ethoxy]-4-(4-methoxyphenyl)piperidine-1-carboxylate (CID 68503954) is tert-butyl 3-[2-[2-(2-acetamidoethyl)phenoxy]ethoxy]-4-(4-methoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[2-(2-acetamidoethyl)phenoxy]ethoxy]-4-(4-methoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[2-(2-acetamidoethyl)phenoxy]ethoxy]-4-(4-methoxyphenyl)piperidine-1-carboxylate is COc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2OCCOc2ccccc2CCNC(C)=O)cc1.
What is the InChIKey of tert-butyl 3-[2-[2-(2-acetamidoethyl)phenoxy]ethoxy]-4-(4-methoxyphenyl)piperidine-1-carboxylate?
The InChIKey is WHEZGQFTCDLKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O6/c1-21(32)30-16-14-23-8-6-7-9-26(23)35-18-19-36-27-20-31(28(33)37-29(2,3)4)17-15-25(27)22-10-12-24(34-5)13-11-22/h6-13,25,27H,14-20H2,1-5H3,(H,30,32).
What are the key properties of tert-butyl 3-[2-[2-(2-acetamidoethyl)phenoxy]ethoxy]-4-(4-methoxyphenyl)piperidine-1-carboxylate?
tert-butyl 3-[2-[2-(2-acetamidoethyl)phenoxy]ethoxy]-4-(4-methoxyphenyl)piperidine-1-carboxylate has a molecular weight of 512.65 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-(2-acetamidoethyl)phenoxy]ethoxy]-4-(4-methoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 68503954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).