[2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate

C21H33NO5 — CID 67086159

IUPAC[2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate
SMILESCCCC(C)COc1ccc(C(COC(C)=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H33NO5/c1-7-8-15(2)13-26-18-11-9-17(10-12-18)19(14-25-16(3)23)22-20(24)27-21(4,5)6/h9-12,15,19H,7-8,13-14H2,1-6H3,(H,22,24)
InChIKeyIAYDYTOWBAUZDA-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.63
Rot. Bonds9

About [2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate

[2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate (PubChem CID 67086159) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is [2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate.

Molecular Properties

Compound Name[2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate
PubChem CID67086159
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name[2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate
SMILESCCCC(C)COc1ccc(C(COC(C)=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H33NO5/c1-7-8-15(2)13-26-18-11-9-17(10-12-18)19(14-25-16(3)23)22-20(24)27-21(4,5)6/h9-12,15,19H,7-8,13-14H2,1-6H3,(H,22,24)
InChIKeyIAYDYTOWBAUZDA-UHFFFAOYSA-N
XLogP4.63
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate
CID 67086154
methyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 170640525
ethyl 2-[2-(4-ethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate
CID 123923454
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
tert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate
CID 170640584
(3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7022531
ethyl 2-ethoxy-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]phenyl]propanoate
CID 78023498
tert-butyl N-[(1R)-1-[4-(fluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 135263500
tert-butyl N-[1-(5-propan-2-ylfuran-2-yl)butyl]carbamate
CID 11492885
(1R)-2-methoxy-2-methyl-1-[4-(2-methylpentoxy)phenyl]propan-1-amine
CID 170640517
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
N-[2-(2-aminopropylamino)-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
CID 75631226

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate?
The IUPAC name of [2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate (CID 67086159) is [2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate.
What is the SMILES notation for [2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate?
The canonical SMILES for [2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate is CCCC(C)COc1ccc(C(COC(C)=O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate?
The InChIKey is IAYDYTOWBAUZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-7-8-15(2)13-26-18-11-9-17(10-12-18)19(14-25-16(3)23)22-20(24)27-21(4,5)6/h9-12,15,19H,7-8,13-14H2,1-6H3,(H,22,24).
What are the key properties of [2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate?
[2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate has a molecular weight of 379.50 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate is sourced from PubChem (CID 67086159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).