[1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride

C26H36ClNO4 — CID 16638076

IUPAC[1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride
SMILESCCCNCC(COc1ccccc1C(=O)CCc1ccccc1)OC(=O)C(C)(C)C.Cl
InChIInChI=1S/C26H35NO4.ClH/c1-5-17-27-18-21(31-25(29)26(2,3)4)19-30-24-14-10-9-13-22(24)23(28)16-15-20-11-7-6-8-12-20;/h6-14,21,27H,5,15-19H2,1-4H3;1H
InChIKeyFPOCCEADMCERJL-UHFFFAOYSA-N
MW462.03 g/mol
LogP5.26
Rot. Bonds12

About [1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride

[1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride (PubChem CID 16638076) has the molecular formula C26H36ClNO4 and a molecular weight of 462.03 g/mol. Its IUPAC name is [1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Name[1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride
PubChem CID16638076
Molecular FormulaC26H36ClNO4
Molecular Weight462.03 g/mol
Exact Mass461.23
IUPAC Name[1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride
SMILESCCCNCC(COc1ccccc1C(=O)CCc1ccccc1)OC(=O)C(C)(C)C.Cl
InChIInChI=1S/C26H35NO4.ClH/c1-5-17-27-18-21(31-25(29)26(2,3)4)19-30-24-14-10-9-13-22(24)23(28)16-15-20-11-7-6-8-12-20;/h6-14,21,27H,5,15-19H2,1-4H3;1H
InChIKeyFPOCCEADMCERJL-UHFFFAOYSA-N
XLogP5.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.03
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride
CID 16638078
1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one;hydrochloride
CID 3062692
1-[2-[(2R)-3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353093
1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one
CID 76956070
[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
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid
CID 117068857
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one
CID 69470434
1-[2-[3-[dimethoxyphosphoryl(propyl)amino]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 58600610
1-[2-[[(2R)-oxiran-2-yl]methoxy]phenyl]-3-phenylpropan-1-one
CID 40582746

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of [1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride (CID 16638076) is [1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for [1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for [1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride is CCCNCC(COc1ccccc1C(=O)CCc1ccccc1)OC(=O)C(C)(C)C.Cl.
What is the InChIKey of [1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride?
The InChIKey is FPOCCEADMCERJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4.ClH/c1-5-17-27-18-21(31-25(29)26(2,3)4)19-30-24-14-10-9-13-22(24)23(28)16-15-20-11-7-6-8-12-20;/h6-14,21,27H,5,15-19H2,1-4H3;1H.
What are the key properties of [1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride?
[1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride has a molecular weight of 462.03 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl] 2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 16638076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).