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

C21H25NO5 — CID 135074749

IUPAC[(E)-4-[benzyl-[(3-hydroxy-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C/CN(Cc1ccccc1)Cc1cccc(O)c1OC
InChIInChI=1S/C21H25NO5/c1-25-20-18(11-8-12-19(20)23)16-22(15-17-9-4-3-5-10-17)13-6-7-14-27-21(24)26-2/h3-12,23H,13-16H2,1-2H3/b7-6+
InChIKeyGODYOMVLSKSBKY-VOTSOKGWSA-N
MW371.43 g/mol
LogP3.74
Rot. Bonds9

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

[(E)-4-[benzyl-[(3-hydroxy-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate (PubChem CID 135074749) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [(E)-4-[benzyl-[(3-hydroxy-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate.

Molecular Properties

Compound Name[(E)-4-[benzyl-[(3-hydroxy-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate
PubChem CID135074749
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[(E)-4-[benzyl-[(3-hydroxy-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C/CN(Cc1ccccc1)Cc1cccc(O)c1OC
InChIInChI=1S/C21H25NO5/c1-25-20-18(11-8-12-19(20)23)16-22(15-17-9-4-3-5-10-17)13-6-7-14-27-21(24)26-2/h3-12,23H,13-16H2,1-2H3/b7-6+
InChIKeyGODYOMVLSKSBKY-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-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate
CID 135075238
[(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate
CID 73212000
N,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine
CID 72747626
[(E)-5-(2-hydroxyphenyl)pent-2-enyl] methyl carbonate
CID 101015605
2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143
[(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate
CID 132534514
2-[benzyl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 39385257
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
N'-benzyl-N'-[[2-methoxy-3-(2-methylpropyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine
CID 70821309
(E)-N-benzyl-N-[(2-methoxyphenyl)methyl]-3-phenylprop-2-en-1-amine
CID 122225733
2-[[benzyl(prop-2-enyl)amino]methyl]phenol
CID 11391135
acetic acid;2-methoxy-3-prop-2-enylphenol
CID 174703857

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[benzyl-[(3-hydroxy-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate?
The IUPAC name of [(E)-4-[benzyl-[(3-hydroxy-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate (CID 135074749) is [(E)-4-[benzyl-[(3-hydroxy-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate.
What is the SMILES notation for [(E)-4-[benzyl-[(3-hydroxy-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate?
The canonical SMILES for [(E)-4-[benzyl-[(3-hydroxy-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate is COC(=O)OC/C=C/CN(Cc1ccccc1)Cc1cccc(O)c1OC.
What is the InChIKey of [(E)-4-[benzyl-[(3-hydroxy-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate?
The InChIKey is GODYOMVLSKSBKY-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H25NO5/c1-25-20-18(11-8-12-19(20)23)16-22(15-17-9-4-3-5-10-17)13-6-7-14-27-21(24)26-2/h3-12,23H,13-16H2,1-2H3/b7-6+.
What are the key properties of [(E)-4-[benzyl-[(3-hydroxy-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate?
[(E)-4-[benzyl-[(3-hydroxy-2-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-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate is sourced from PubChem (CID 135074749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).