ethyl 2-[4-[(2R)-2-[[(6R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]propyl]phenoxy]acetate

C21H29NO4 — CID 67933158

IUPACethyl 2-[4-[(2R)-2-[[(6R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]propyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C[C@@H](C)NC2(O)C=CC=C[C@H]2CC)cc1
InChIInChI=1S/C21H29NO4/c1-4-18-8-6-7-13-21(18,24)22-16(3)14-17-9-11-19(12-10-17)26-15-20(23)25-5-2/h6-13,16,18,22,24H,4-5,14-15H2,1-3H3/t16-,18-,21?/m1/s1
InChIKeyIFMGBOFKRHFULL-XXTRANHVSA-N
MW359.47 g/mol
LogP2.99
Rot. Bonds9

About ethyl 2-[4-[(2R)-2-[[(6R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]propyl]phenoxy]acetate

ethyl 2-[4-[(2R)-2-[[(6R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]propyl]phenoxy]acetate (PubChem CID 67933158) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl 2-[4-[(2R)-2-[[(6R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]propyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2R)-2-[[(6R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]propyl]phenoxy]acetate
PubChem CID67933158
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nameethyl 2-[4-[(2R)-2-[[(6R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]propyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C[C@@H](C)NC2(O)C=CC=C[C@H]2CC)cc1
InChIInChI=1S/C21H29NO4/c1-4-18-8-6-7-13-21(18,24)22-16(3)14-17-9-11-19(12-10-17)26-15-20(23)25-5-2/h6-13,16,18,22,24H,4-5,14-15H2,1-3H3/t16-,18-,21?/m1/s1
InChIKeyIFMGBOFKRHFULL-XXTRANHVSA-N
XLogP2.99
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[(2R)-2-[[(6R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]propyl]phenoxy]acetate 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

(6R)-6-ethyl-1-[[(2R)-1-[4-(1-hydroxyethoxy)phenyl]propan-2-yl]amino]cyclohexa-2,4-dien-1-ol
CID 67933184
ethyl 2-[4-[2-(methylamino)propyl]phenoxy]acetate
CID 113322952
ethyl 2-[4-[2-(ethylamino)propyl]phenoxy]acetate
CID 115494998
ethyl 2-[4-[2-(propylamino)propyl]phenoxy]acetate
CID 115495172
ethyl 2-[4-[2-(benzenesulfonamido)propyl]phenoxy]acetate
CID 14579356
ethyl 2-[4-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenoxy]acetate
CID 119338388
2-[4-[2-(methylamino)propyl]phenoxy]acetamide
CID 115494731
ethyl 2-[4-(2-oxopropyl)phenoxy]acetate;1-(4-hydroxyphenyl)propan-2-one
CID 159239031
ethyl 2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]acetate
CID 893339
benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
CID 139716314
ethyl 2-[4-[2-[[2-(5-amino-4,6-dichloro-2-pyridinyl)-2-hydroxyacetyl]amino]propyl]phenoxy]acetate
CID 57237294
[4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide
CID 46739273

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2R)-2-[[(6R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]propyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(2R)-2-[[(6R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]propyl]phenoxy]acetate (CID 67933158) is ethyl 2-[4-[(2R)-2-[[(6R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]propyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(2R)-2-[[(6R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]propyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(2R)-2-[[(6R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]propyl]phenoxy]acetate is CCOC(=O)COc1ccc(C[C@@H](C)NC2(O)C=CC=C[C@H]2CC)cc1.
What is the InChIKey of ethyl 2-[4-[(2R)-2-[[(6R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]propyl]phenoxy]acetate?
The InChIKey is IFMGBOFKRHFULL-XXTRANHVSA-N. The full InChI is InChI=1S/C21H29NO4/c1-4-18-8-6-7-13-21(18,24)22-16(3)14-17-9-11-19(12-10-17)26-15-20(23)25-5-2/h6-13,16,18,22,24H,4-5,14-15H2,1-3H3/t16-,18-,21?/m1/s1.
What are the key properties of ethyl 2-[4-[(2R)-2-[[(6R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]propyl]phenoxy]acetate?
ethyl 2-[4-[(2R)-2-[[(6R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]propyl]phenoxy]acetate has a molecular weight of 359.47 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2R)-2-[[(6R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]propyl]phenoxy]acetate is sourced from PubChem (CID 67933158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).