methyl 4-(ethoxymethylamino)-6-phenylhex-2-enoate

C16H23NO3 — CID 123311493

IUPACmethyl 4-(ethoxymethylamino)-6-phenylhex-2-enoate
SMILESCCOCNC(C=CC(=O)OC)CCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-3-20-13-17-15(11-12-16(18)19-2)10-9-14-7-5-4-6-8-14/h4-8,11-12,15,17H,3,9-10,13H2,1-2H3
InChIKeyRSUNHZJVVQUEQT-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.30
Rot. Bonds9

About methyl 4-(ethoxymethylamino)-6-phenylhex-2-enoate

methyl 4-(ethoxymethylamino)-6-phenylhex-2-enoate (PubChem CID 123311493) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 4-(ethoxymethylamino)-6-phenylhex-2-enoate.

Molecular Properties

Compound Namemethyl 4-(ethoxymethylamino)-6-phenylhex-2-enoate
PubChem CID123311493
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 4-(ethoxymethylamino)-6-phenylhex-2-enoate
SMILESCCOCNC(C=CC(=O)OC)CCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-3-20-13-17-15(11-12-16(18)19-2)10-9-14-7-5-4-6-8-14/h4-8,11-12,15,17H,3,9-10,13H2,1-2H3
InChIKeyRSUNHZJVVQUEQT-UHFFFAOYSA-N
XLogP2.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoate
CID 123342546
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate
CID 102041272
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate
CID 11461564
methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10903408
ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate
CID 20595667
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide
CID 50938788
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
methyl 5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enoate
CID 69430531
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate
CID 11832740

Frequently Asked Questions

What is the IUPAC name of methyl 4-(ethoxymethylamino)-6-phenylhex-2-enoate?
The IUPAC name of methyl 4-(ethoxymethylamino)-6-phenylhex-2-enoate (CID 123311493) is methyl 4-(ethoxymethylamino)-6-phenylhex-2-enoate.
What is the SMILES notation for methyl 4-(ethoxymethylamino)-6-phenylhex-2-enoate?
The canonical SMILES for methyl 4-(ethoxymethylamino)-6-phenylhex-2-enoate is CCOCNC(C=CC(=O)OC)CCc1ccccc1.
What is the InChIKey of methyl 4-(ethoxymethylamino)-6-phenylhex-2-enoate?
The InChIKey is RSUNHZJVVQUEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-20-13-17-15(11-12-16(18)19-2)10-9-14-7-5-4-6-8-14/h4-8,11-12,15,17H,3,9-10,13H2,1-2H3.
What are the key properties of methyl 4-(ethoxymethylamino)-6-phenylhex-2-enoate?
methyl 4-(ethoxymethylamino)-6-phenylhex-2-enoate has a molecular weight of 277.36 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(ethoxymethylamino)-6-phenylhex-2-enoate is sourced from PubChem (CID 123311493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).