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

C27H36N2O3 — CID 143089521

IUPACethyl (E)-3-[3-amino-2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(N)c1OCCCNC(C)(C)CC1Cc2ccccc2C1
InChIInChI=1S/C27H36N2O3/c1-4-31-25(30)14-13-21-11-7-12-24(28)26(21)32-16-8-15-29-27(2,3)19-20-17-22-9-5-6-10-23(22)18-20/h5-7,9-14,20,29H,4,8,15-19,28H2,1-3H3/b14-13+
InChIKeyLCGQYLZOZRFVEU-BUHFOSPRSA-N
MW436.60 g/mol
LogP4.79
Rot. Bonds11

About 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

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 (PubChem CID 143089521) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (E)-3-[3-amino-2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]prop-2-enoate
PubChem CID143089521
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Nameethyl (E)-3-[3-amino-2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(N)c1OCCCNC(C)(C)CC1Cc2ccccc2C1
InChIInChI=1S/C27H36N2O3/c1-4-31-25(30)14-13-21-11-7-12-24(28)26(21)32-16-8-15-29-27(2,3)19-20-17-22-9-5-6-10-23(22)18-20/h5-7,9-14,20,29H,4,8,15-19,28H2,1-3H3/b14-13+
InChIKeyLCGQYLZOZRFVEU-BUHFOSPRSA-N
XLogP4.79
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoate
CID 59808961
ethyl (E)-3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methylphenyl]prop-2-enoate
CID 58572638
ethyl 3-[2-[(R)-cyclopropyl-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]phenyl]prop-2-enoate
CID 123387646
ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-isocyanophenyl]prop-2-enoate
CID 58572470
ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-methylpropoxy]ethyl]-6-methoxyphenyl]prop-2-enoate
CID 163768387
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
3-[2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-3,4-difluorophenyl]propanoic acid
CID 143089520
ethyl 3-(4-aminonaphthalen-1-yl)prop-2-enoate
CID 169480916
ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]prop-2-enoate
CID 123145195
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C=C/c1cccc(N)c1OCCCNC(C)(C)CC1Cc2ccccc2C1.
What is the InChIKey of 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?
The InChIKey is LCGQYLZOZRFVEU-BUHFOSPRSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-4-31-25(30)14-13-21-11-7-12-24(28)26(21)32-16-8-15-29-27(2,3)19-20-17-22-9-5-6-10-23(22)18-20/h5-7,9-14,20,29H,4,8,15-19,28H2,1-3H3/b14-13+.
What are the key properties of 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?
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 has a molecular weight of 436.60 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143089521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).