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

C21H22N2O5 — CID 2624075

IUPAC[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
SMILESCOc1ccccc1CNC(=O)COC(=O)/C(=C\c1ccccc1)NC(C)=O
InChIInChI=1S/C21H22N2O5/c1-15(24)23-18(12-16-8-4-3-5-9-16)21(26)28-14-20(25)22-13-17-10-6-7-11-19(17)27-2/h3-12H,13-14H2,1-2H3,(H,22,25)(H,23,24)/b18-12+
InChIKeyXJNNEVDSJCNUGK-LDADJPATSA-N
MW382.42 g/mol
LogP2.03
Rot. Bonds8

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

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 2624075) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
PubChem CID2624075
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
SMILESCOc1ccccc1CNC(=O)COC(=O)/C(=C\c1ccccc1)NC(C)=O
InChIInChI=1S/C21H22N2O5/c1-15(24)23-18(12-16-8-4-3-5-9-16)21(26)28-14-20(25)22-13-17-10-6-7-11-19(17)27-2/h3-12H,13-14H2,1-2H3,(H,22,25)(H,23,24)/b18-12+
InChIKeyXJNNEVDSJCNUGK-LDADJPATSA-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-(benzylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284841
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2610443
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284870
N-[(2-methoxyphenyl)methyl]-2-methyl-3-phenylprop-2-enamide
CID 4672170
[2-(3-methoxyanilino)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2610170
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2610326
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2610224
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 7958312
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 2610338
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8535069
[2-oxo-2-(4-propylphenyl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229310
3-amino-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide
CID 24698834

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate (CID 2624075) is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate is COc1ccccc1CNC(=O)COC(=O)/C(=C\c1ccccc1)NC(C)=O.
What is the InChIKey of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is XJNNEVDSJCNUGK-LDADJPATSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-15(24)23-18(12-16-8-4-3-5-9-16)21(26)28-14-20(25)22-13-17-10-6-7-11-19(17)27-2/h3-12H,13-14H2,1-2H3,(H,22,25)(H,23,24)/b18-12+.
What are the key properties of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
[2-[(2-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-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 2624075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).