tert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate

C21H27NO4 — CID 139940090

IUPACtert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(OCc2cccc(CCCO)c2)cc1
InChIInChI=1S/C21H27NO4/c1-21(2,3)26-20(24)22-18-9-11-19(12-10-18)25-15-17-7-4-6-16(14-17)8-5-13-23/h4,6-7,9-12,14,23H,5,8,13,15H2,1-3H3,(H,22,24)
InChIKeyYSIWDCAUQAWKLT-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.54
Rot. Bonds7

About tert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate

tert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate (PubChem CID 139940090) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate
PubChem CID139940090
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nametert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(OCc2cccc(CCCO)c2)cc1
InChIInChI=1S/C21H27NO4/c1-21(2,3)26-20(24)22-18-9-11-19(12-10-18)25-15-17-7-4-6-16(14-17)8-5-13-23/h4,6-7,9-12,14,23H,5,8,13,15H2,1-3H3,(H,22,24)
InChIKeyYSIWDCAUQAWKLT-UHFFFAOYSA-N
XLogP4.54
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[4-(2-methylprop-2-enoxy)phenyl]carbamate
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tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
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tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
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CID 54527689

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate (CID 139940090) is tert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(OCc2cccc(CCCO)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate?
The InChIKey is YSIWDCAUQAWKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-21(2,3)26-20(24)22-18-9-11-19(12-10-18)25-15-17-7-4-6-16(14-17)8-5-13-23/h4,6-7,9-12,14,23H,5,8,13,15H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate?
tert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate has a molecular weight of 357.45 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate is sourced from PubChem (CID 139940090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).