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

C22H25NO5 — CID 9290919

IUPAC[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCOc1cc(CNC(=O)COC(=O)C=C(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C22H25NO5/c1-16(2)11-22(25)28-15-21(24)23-13-18-9-10-19(20(12-18)26-3)27-14-17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3,(H,23,24)
InChIKeyJJQMSFASAXNBAQ-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.40
Rot. Bonds9

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

[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 9290919) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID9290919
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCOc1cc(CNC(=O)COC(=O)C=C(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C22H25NO5/c1-16(2)11-22(25)28-15-21(24)23-13-18-9-10-19(20(12-18)26-3)27-14-17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3,(H,23,24)
InChIKeyJJQMSFASAXNBAQ-UHFFFAOYSA-N
XLogP3.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
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)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290865
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate
CID 9151302
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855
4-amino-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pentanamide
CID 120559289
(3R)-4,4,4-trifluoro-3-hydroxy-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-phenylbutanamide
CID 41047748
2-(diethylamino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 86908679
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
2-(4-ethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865748
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanecarboxamide
CID 9325326
2-amino-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pentanamide
CID 119271942
2-amino-3-methoxy-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]propanamide;hydrochloride
CID 120983886

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl] 3-methylbut-2-enoate (CID 9290919) is [2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl] 3-methylbut-2-enoate is COc1cc(CNC(=O)COC(=O)C=C(C)C)ccc1OCc1ccccc1.
What is the InChIKey of [2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is JJQMSFASAXNBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-16(2)11-22(25)28-15-21(24)23-13-18-9-10-19(20(12-18)26-3)27-14-17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3,(H,23,24).
What are the key properties of [2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl] 3-methylbut-2-enoate?
[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 383.44 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 9290919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).