ethyl 3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]propanoate

C28H36N2O3 — CID 144982050

IUPACethyl 3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C#N)c(OCCCNC(C)(C)CC2Cc3ccccc3C2)c1
InChIInChI=1S/C28H36N2O3/c1-4-32-27(31)13-11-21-10-12-25(20-29)26(18-21)33-15-7-14-30-28(2,3)19-22-16-23-8-5-6-9-24(23)17-22/h5-6,8-10,12,18,22,30H,4,7,11,13-17,19H2,1-3H3
InChIKeyQETXAGSDNNWRGV-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.00
Rot. Bonds12

About ethyl 3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]propanoate

ethyl 3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]propanoate (PubChem CID 144982050) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is ethyl 3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]propanoate
PubChem CID144982050
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Nameethyl 3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C#N)c(OCCCNC(C)(C)CC2Cc3ccccc3C2)c1
InChIInChI=1S/C28H36N2O3/c1-4-32-27(31)13-11-21-10-12-25(20-29)26(18-21)33-15-7-14-30-28(2,3)19-22-16-23-8-5-6-9-24(23)17-22/h5-6,8-10,12,18,22,30H,4,7,11,13-17,19H2,1-3H3
InChIKeyQETXAGSDNNWRGV-UHFFFAOYSA-N
XLogP5.00
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate
CID 10166078
3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;hydrochloride
CID 68607257
ethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate
CID 10162987
ethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate
CID 68634420
3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-(2-methylpropanoyloxy)propoxy]phenyl]propanoic acid
CID 11706575
3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride
CID 11504495
ethyl 4-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]butanoate
CID 11202406
ethyl 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4,5-difluorophenyl]propanoate
CID 11677980
ethyl (E)-3-[3-amino-2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]prop-2-enoate
CID 143089521
ethyl 3-[4-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2,3-difluorophenyl]propanoate;hydrochloride
CID 10255828
2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 141397813
ethyl 3-[2-chloro-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate;hydrochloride
CID 10075057

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]propanoate (CID 144982050) is ethyl 3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(C#N)c(OCCCNC(C)(C)CC2Cc3ccccc3C2)c1.
What is the InChIKey of ethyl 3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]propanoate?
The InChIKey is QETXAGSDNNWRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-4-32-27(31)13-11-21-10-12-25(20-29)26(18-21)33-15-7-14-30-28(2,3)19-22-16-23-8-5-6-9-24(23)17-22/h5-6,8-10,12,18,22,30H,4,7,11,13-17,19H2,1-3H3.
What are the key properties of ethyl 3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]propanoate?
ethyl 3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]propanoate has a molecular weight of 448.61 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]propanoate is sourced from PubChem (CID 144982050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).