[(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate

C21H25NO5 — CID 135075238

IUPAC[(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C/CN(Cc1ccccc1)Cc1ccc(OC)c(O)c1
InChIInChI=1S/C21H25NO5/c1-25-20-11-10-18(14-19(20)23)16-22(15-17-8-4-3-5-9-17)12-6-7-13-27-21(24)26-2/h3-11,14,23H,12-13,15-16H2,1-2H3/b7-6+
InChIKeyYMBUQTAEICYQCR-VOTSOKGWSA-N
MW371.43 g/mol
LogP3.74
Rot. Bonds9

About [(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate

[(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate (PubChem CID 135075238) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate.

Molecular Properties

Compound Name[(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate
PubChem CID135075238
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C/CN(Cc1ccccc1)Cc1ccc(OC)c(O)c1
InChIInChI=1S/C21H25NO5/c1-25-20-11-10-18(14-19(20)23)16-22(15-17-8-4-3-5-9-17)12-6-7-13-27-21(24)26-2/h3-11,14,23H,12-13,15-16H2,1-2H3/b7-6+
InChIKeyYMBUQTAEICYQCR-VOTSOKGWSA-N
XLogP3.74
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-[benzyl-[(3-hydroxy-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate
CID 135074749
[(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate
CID 73212000
3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid
CID 23205610
2-[ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]-N,N-dimethylacetamide
CID 82978813
3-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119301207
5-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]-2-methoxyphenol
CID 13248722
1-benzyl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
CID 110950448
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46006868
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
4-[(N-benzylanilino)methyl]-2-methoxyphenol
CID 174576798
2-[benzyl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 39385257
N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 119744992

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate?
The IUPAC name of [(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate (CID 135075238) is [(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate.
What is the SMILES notation for [(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate?
The canonical SMILES for [(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate is COC(=O)OC/C=C/CN(Cc1ccccc1)Cc1ccc(OC)c(O)c1.
What is the InChIKey of [(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate?
The InChIKey is YMBUQTAEICYQCR-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H25NO5/c1-25-20-11-10-18(14-19(20)23)16-22(15-17-8-4-3-5-9-17)12-6-7-13-27-21(24)26-2/h3-11,14,23H,12-13,15-16H2,1-2H3/b7-6+.
What are the key properties of [(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate?
[(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate has a molecular weight of 371.43 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate is sourced from PubChem (CID 135075238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).