tert-butyl N-[2-[benzyl-[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]carbamate

C30H44N2O6 — CID 86698164

IUPACtert-butyl N-[2-[benzyl-[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(Cc1ccccc1)CC(O)COc1ccc(OCCOC2CCCC2)cc1
InChIInChI=1S/C30H44N2O6/c1-30(2,3)38-29(34)31-17-18-32(21-24-9-5-4-6-10-24)22-25(33)23-37-28-15-13-27(14-16-28)36-20-19-35-26-11-7-8-12-26/h4-6,9-10,13-16,25-26,33H,7-8,11-12,17-23H2,1-3H3,(H,31,34)
InChIKeyQNLCQMDJKDALLT-UHFFFAOYSA-N
MW528.69 g/mol
LogP4.79
Rot. Bonds15

About tert-butyl N-[2-[benzyl-[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]carbamate

tert-butyl N-[2-[benzyl-[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]carbamate (PubChem CID 86698164) has the molecular formula C30H44N2O6 and a molecular weight of 528.69 g/mol. Its IUPAC name is tert-butyl N-[2-[benzyl-[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[benzyl-[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]carbamate
PubChem CID86698164
Molecular FormulaC30H44N2O6
Molecular Weight528.69 g/mol
Exact Mass528.32
IUPAC Nametert-butyl N-[2-[benzyl-[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(Cc1ccccc1)CC(O)COc1ccc(OCCOC2CCCC2)cc1
InChIInChI=1S/C30H44N2O6/c1-30(2,3)38-29(34)31-17-18-32(21-24-9-5-4-6-10-24)22-25(33)23-37-28-15-13-27(14-16-28)36-20-19-35-26-11-7-8-12-26/h4-6,9-10,13-16,25-26,33H,7-8,11-12,17-23H2,1-3H3,(H,31,34)
InChIKeyQNLCQMDJKDALLT-UHFFFAOYSA-N
XLogP4.79
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate
CID 11792629
tert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate
CID 10617663
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
tert-butyl N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 14249476
1-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-3-phenylthiourea
CID 56597319
1-[4-[3-(dibenzylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 55361614
tert-butyl N-(2-hydroxy-3-phenoxypropoxy)carbamate
CID 10880575
(2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol
CID 93161416
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741
chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 165439269
N-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-2-fluorobenzamide
CID 56597590
4-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]-N-phenylbutanamide
CID 56597316

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[benzyl-[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[benzyl-[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]carbamate (CID 86698164) is tert-butyl N-[2-[benzyl-[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[benzyl-[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[benzyl-[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(Cc1ccccc1)CC(O)COc1ccc(OCCOC2CCCC2)cc1.
What is the InChIKey of tert-butyl N-[2-[benzyl-[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]carbamate?
The InChIKey is QNLCQMDJKDALLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O6/c1-30(2,3)38-29(34)31-17-18-32(21-24-9-5-4-6-10-24)22-25(33)23-37-28-15-13-27(14-16-28)36-20-19-35-26-11-7-8-12-26/h4-6,9-10,13-16,25-26,33H,7-8,11-12,17-23H2,1-3H3,(H,31,34).
What are the key properties of tert-butyl N-[2-[benzyl-[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]carbamate?
tert-butyl N-[2-[benzyl-[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]carbamate has a molecular weight of 528.69 g/mol, XLogP of 4.79, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[benzyl-[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]carbamate is sourced from PubChem (CID 86698164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).