methyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate

C18H25NO4 — CID 78771685

IUPACmethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate
SMILESCCOc1ccccc1/C=C/C(=O)NC(C(=O)OC)C(C)CC
InChIInChI=1S/C18H25NO4/c1-5-13(3)17(18(21)22-4)19-16(20)12-11-14-9-7-8-10-15(14)23-6-2/h7-13,17H,5-6H2,1-4H3,(H,19,20)/b12-11+
InChIKeyVYIMCHVQRDEBSP-VAWYXSNFSA-N
MW319.40 g/mol
LogP2.80
Rot. Bonds8

About methyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate

methyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate (PubChem CID 78771685) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate
PubChem CID78771685
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namemethyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate
SMILESCCOc1ccccc1/C=C/C(=O)NC(C(=O)OC)C(C)CC
InChIInChI=1S/C18H25NO4/c1-5-13(3)17(18(21)22-4)19-16(20)12-11-14-9-7-8-10-15(14)23-6-2/h7-13,17H,5-6H2,1-4H3,(H,19,20)/b12-11+
InChIKeyVYIMCHVQRDEBSP-VAWYXSNFSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate
CID 47084216
3-(2-ethoxyphenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
CID 61247353
2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
CID 81084653
methyl (2S,3S)-2-[[2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate
CID 9289081
(E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide
CID 103851116
3-(2-ethoxyphenyl)-N-ethylprop-2-enamide
CID 76872072
(E)-3-(2-ethoxyphenyl)-N-(2-ethylbutyl)prop-2-enamide
CID 115612707
(E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
CID 103867183
ethyl 2-[3-(2-methoxyphenyl)prop-2-enoylamino]propanoate
CID 76898175
(E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 92682297
(E)-3-(2-ethoxyphenyl)-N-phenylmethoxyprop-2-enamide
CID 9227551
propan-2-yl 3-(2-ethoxyphenyl)prop-2-enoate
CID 77493840

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate (CID 78771685) is methyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate is CCOc1ccccc1/C=C/C(=O)NC(C(=O)OC)C(C)CC.
What is the InChIKey of methyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate?
The InChIKey is VYIMCHVQRDEBSP-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-13(3)17(18(21)22-4)19-16(20)12-11-14-9-7-8-10-15(14)23-6-2/h7-13,17H,5-6H2,1-4H3,(H,19,20)/b12-11+.
What are the key properties of methyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate?
methyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate has a molecular weight of 319.40 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 78771685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).