tert-butyl N-[2-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride

C27H38ClNO5 — CID 16638078

IUPACtert-butyl N-[2-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride
SMILESCCCN(CC(COc1ccccc1C(=O)CCc1ccccc1)OC)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C27H37NO5.ClH/c1-6-18-28(26(30)33-27(2,3)4)19-22(31-5)20-32-25-15-11-10-14-23(25)24(29)17-16-21-12-8-7-9-13-21;/h7-15,22H,6,16-20H2,1-5H3;1H
InChIKeyMJRFAPYTSCCCKI-UHFFFAOYSA-N
MW492.06 g/mol
LogP5.96
Rot. Bonds12

About tert-butyl N-[2-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride

tert-butyl N-[2-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride (PubChem CID 16638078) has the molecular formula C27H38ClNO5 and a molecular weight of 492.06 g/mol. Its IUPAC name is tert-butyl N-[2-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[2-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride
PubChem CID16638078
Molecular FormulaC27H38ClNO5
Molecular Weight492.06 g/mol
Exact Mass491.24
IUPAC Nametert-butyl N-[2-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride
SMILESCCCN(CC(COc1ccccc1C(=O)CCc1ccccc1)OC)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C27H37NO5.ClH/c1-6-18-28(26(30)33-27(2,3)4)19-22(31-5)20-32-25-15-11-10-14-23(25)24(29)17-16-21-12-8-7-9-13-21;/h7-15,22H,6,16-20H2,1-5H3;1H
InChIKeyMJRFAPYTSCCCKI-UHFFFAOYSA-N
XLogP5.96
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.06
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one
CID 76956070
[1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride
CID 16638076
1-[2-[(2R)-3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353093
1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 58600610
tert-butyl N-(2-hydroxy-3-phenylpropyl)-N-propylcarbamate
CID 142297238
1-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353740
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride
CID 53346768
tert-butyl N-(2-hydroxy-3-phenylpropyl)-N-propylcarbamate;ethane;phenylphosphane
CID 142297237
tert-butyl N-[2-hydroxy-3-(1-oxo-1,3-diphenylpropan-2-yl)oxypropyl]-N-propylcarbamate
CID 86748044
3-(3-methylphenyl)-1-(2-propoxyphenyl)propan-1-one
CID 105128641
[2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-methyl-di(propan-2-yl)azanium
CID 10436866
ethyl 2-[2-(3-phenylpropanoyl)phenoxy]acetate
CID 14976661

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride?
The IUPAC name of tert-butyl N-[2-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride (CID 16638078) is tert-butyl N-[2-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-[2-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride?
The canonical SMILES for tert-butyl N-[2-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride is CCCN(CC(COc1ccccc1C(=O)CCc1ccccc1)OC)C(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl N-[2-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride?
The InChIKey is MJRFAPYTSCCCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5.ClH/c1-6-18-28(26(30)33-27(2,3)4)19-22(31-5)20-32-25-15-11-10-14-23(25)24(29)17-16-21-12-8-7-9-13-21;/h7-15,22H,6,16-20H2,1-5H3;1H.
What are the key properties of tert-butyl N-[2-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride?
tert-butyl N-[2-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride has a molecular weight of 492.06 g/mol, XLogP of 5.96, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride is sourced from PubChem (CID 16638078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).