[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate

C23H27NO5 — CID 9290865

IUPAC[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCOc1cc(CN(C)C(=O)COC(=O)C=C(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C23H27NO5/c1-17(2)12-23(26)29-16-22(25)24(3)14-19-10-11-20(21(13-19)27-4)28-15-18-8-6-5-7-9-18/h5-13H,14-16H2,1-4H3
InChIKeySTALJMZUQCMACK-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.74
Rot. Bonds9

About [2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate

[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 9290865) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID9290865
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCOc1cc(CN(C)C(=O)COC(=O)C=C(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C23H27NO5/c1-17(2)12-23(26)29-16-22(25)24(3)14-19-10-11-20(21(13-19)27-4)28-15-18-8-6-5-7-9-18/h5-13H,14-16H2,1-4H3
InChIKeySTALJMZUQCMACK-UHFFFAOYSA-N
XLogP3.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290919
trans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230416
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-thiophen-3-ylacetamide
CID 9468010
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-2-phenylmethoxybenzamide
CID 8933781
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]acetamide
CID 8694017
ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate
CID 23087678
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylcyclopentanecarboxamide
CID 9118265
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-1H-indazole-3-carboxamide
CID 27856730
tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9226000
ethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate
CID 3541865
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylacetamide
CID 17430469
benzyl N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
CID 71214789

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate (CID 9290865) is [2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate is COc1cc(CN(C)C(=O)COC(=O)C=C(C)C)ccc1OCc1ccccc1.
What is the InChIKey of [2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is STALJMZUQCMACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-17(2)12-23(26)29-16-22(25)24(3)14-19-10-11-20(21(13-19)27-4)28-15-18-8-6-5-7-9-18/h5-13H,14-16H2,1-4H3.
What are the key properties of [2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate?
[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 397.47 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 9290865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).