methyl 2-(2-azidoethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanoate

C13H18N4O4 — CID 66190024

IUPACmethyl 2-(2-azidoethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanoate
SMILESCOC(=O)C(C)(NCCN=[N+]=[N-])c1ccc(O)c(OC)c1
InChIInChI=1S/C13H18N4O4/c1-13(12(19)21-3,15-6-7-16-17-14)9-4-5-10(18)11(8-9)20-2/h4-5,8,15,18H,6-7H2,1-3H3
InChIKeyBYEXRXVVRWUIMA-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.69
Rot. Bonds7

About methyl 2-(2-azidoethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanoate

methyl 2-(2-azidoethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanoate (PubChem CID 66190024) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 2-(2-azidoethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-azidoethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanoate
PubChem CID66190024
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Namemethyl 2-(2-azidoethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanoate
SMILESCOC(=O)C(C)(NCCN=[N+]=[N-])c1ccc(O)c(OC)c1
InChIInChI=1S/C13H18N4O4/c1-13(12(19)21-3,15-6-7-16-17-14)9-4-5-10(18)11(8-9)20-2/h4-5,8,15,18H,6-7H2,1-3H3
InChIKeyBYEXRXVVRWUIMA-UHFFFAOYSA-N
XLogP1.69
TPSA116.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(3-azidopropylamino)-2-(4-hydroxy-3-methoxyphenyl)propanamide
CID 66165562
ethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate
CID 66189056
methyl 2-(3-fluoro-4-methoxyphenyl)-2-(propylamino)propanoate
CID 60796252
2-(ethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanamide
CID 60787205
methyl 2-(2-azidoethylamino)-2-(4-hydroxyphenyl)butanoate
CID 66190623
ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate
CID 66191230
2-(2-azidoethylamino)-2-naphthalen-2-ylpropanamide
CID 66191641
4-[2-(ethylamino)propan-2-yl]-2-methoxyphenol
CID 163597748
ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate
CID 66188930
2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid
CID 66188813
2-methoxy-4-[2,3,3-tris(4-hydroxy-3-methoxyphenyl)butan-2-yl]phenol
CID 141133714
2-(4-hydroxy-3-methoxyphenyl)-2-(propan-2-ylamino)propanamide
CID 60787348

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-azidoethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanoate?
The IUPAC name of methyl 2-(2-azidoethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanoate (CID 66190024) is methyl 2-(2-azidoethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-(2-azidoethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanoate?
The canonical SMILES for methyl 2-(2-azidoethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanoate is COC(=O)C(C)(NCCN=[N+]=[N-])c1ccc(O)c(OC)c1.
What is the InChIKey of methyl 2-(2-azidoethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanoate?
The InChIKey is BYEXRXVVRWUIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-13(12(19)21-3,15-6-7-16-17-14)9-4-5-10(18)11(8-9)20-2/h4-5,8,15,18H,6-7H2,1-3H3.
What are the key properties of methyl 2-(2-azidoethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanoate?
methyl 2-(2-azidoethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanoate has a molecular weight of 294.31 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-azidoethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanoate is sourced from PubChem (CID 66190024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).