ethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate

C19H27NO3 — CID 176531261

IUPACethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate
SMILESC=C=C(NC(CCC(=O)OCC)c1ccccc1)OC(C)(C)C
InChIInChI=1S/C19H27NO3/c1-6-17(23-19(3,4)5)20-16(13-14-18(21)22-7-2)15-11-9-8-10-12-15/h8-12,16,20H,1,7,13-14H2,2-5H3
InChIKeyCTSBMGWJATVZOH-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.10
Rot. Bonds8

About ethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate

ethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate (PubChem CID 176531261) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is ethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate
PubChem CID176531261
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nameethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate
SMILESC=C=C(NC(CCC(=O)OCC)c1ccccc1)OC(C)(C)C
InChIInChI=1S/C19H27NO3/c1-6-17(23-19(3,4)5)20-16(13-14-18(21)22-7-2)15-11-9-8-10-12-15/h8-12,16,20H,1,7,13-14H2,2-5H3
InChIKeyCTSBMGWJATVZOH-UHFFFAOYSA-N
XLogP4.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
ethyl 4-acetamido-4-phenylbutanoate
CID 132511328
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
CID 14003425
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
CID 71661762
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252
diethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate
CID 175449754
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
ethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate
CID 91309476
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 157026850

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate?
The IUPAC name of ethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate (CID 176531261) is ethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate.
What is the SMILES notation for ethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate?
The canonical SMILES for ethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate is C=C=C(NC(CCC(=O)OCC)c1ccccc1)OC(C)(C)C.
What is the InChIKey of ethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate?
The InChIKey is CTSBMGWJATVZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-6-17(23-19(3,4)5)20-16(13-14-18(21)22-7-2)15-11-9-8-10-12-15/h8-12,16,20H,1,7,13-14H2,2-5H3.
What are the key properties of ethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate?
ethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate has a molecular weight of 317.43 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(2-methylpropan-2-yl)oxy]propa-1,2-dienylamino]-4-phenylbutanoate is sourced from PubChem (CID 176531261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).