[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate

C21H22N2O5 — CID 2610443

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
SMILESCOc1ccc(CNC(=O)COC(=O)/C(=C\c2ccccc2)NC(C)=O)cc1
InChIInChI=1S/C21H22N2O5/c1-15(24)23-19(12-16-6-4-3-5-7-16)21(26)28-14-20(25)22-13-17-8-10-18(27-2)11-9-17/h3-12H,13-14H2,1-2H3,(H,22,25)(H,23,24)/b19-12+
InChIKeyMPYBHIYSFREAES-XDHOZWIPSA-N
MW382.42 g/mol
LogP2.03
Rot. Bonds8

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 2610443) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
PubChem CID2610443
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
SMILESCOc1ccc(CNC(=O)COC(=O)/C(=C\c2ccccc2)NC(C)=O)cc1
InChIInChI=1S/C21H22N2O5/c1-15(24)23-19(12-16-6-4-3-5-7-16)21(26)28-14-20(25)22-13-17-8-10-18(27-2)11-9-17/h3-12H,13-14H2,1-2H3,(H,22,25)(H,23,24)/b19-12+
InChIKeyMPYBHIYSFREAES-XDHOZWIPSA-N
XLogP2.03
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284870
[2-(benzylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284841
[2-(4-methoxyanilino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284834
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2624075
[2-oxo-2-(2-phenoxyethylamino)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 8522752
[2-(3-methoxyanilino)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2610170
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 55524598
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2610326
(E)-2-acetamido-N-[(4-methoxyphenyl)methyl]-3-naphthalen-1-ylprop-2-enamide
CID 101112904
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537445
(Z)-2-acetamido-N-(4-methoxyphenyl)-3-phenylprop-2-enamide
CID 5371270
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 2610338

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate (CID 2610443) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate is COc1ccc(CNC(=O)COC(=O)/C(=C\c2ccccc2)NC(C)=O)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is MPYBHIYSFREAES-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-15(24)23-19(12-16-6-4-3-5-7-16)21(26)28-14-20(25)22-13-17-8-10-18(27-2)11-9-17/h3-12H,13-14H2,1-2H3,(H,22,25)(H,23,24)/b19-12+.
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 382.42 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 2610443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).