2-[4-acetyl-3-amino-2-(hydroxymethyl)-6-methoxyphenyl]ethyl 2-methylprop-2-enoate

C16H21NO5 — CID 153304874

IUPAC2-[4-acetyl-3-amino-2-(hydroxymethyl)-6-methoxyphenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1c(OC)cc(C(C)=O)c(N)c1CO
InChIInChI=1S/C16H21NO5/c1-9(2)16(20)22-6-5-11-13(8-18)15(17)12(10(3)19)7-14(11)21-4/h7,18H,1,5-6,8,17H2,2-4H3
InChIKeyLAYUYGSQRSQNIN-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.63
Rot. Bonds7

About 2-[4-acetyl-3-amino-2-(hydroxymethyl)-6-methoxyphenyl]ethyl 2-methylprop-2-enoate

2-[4-acetyl-3-amino-2-(hydroxymethyl)-6-methoxyphenyl]ethyl 2-methylprop-2-enoate (PubChem CID 153304874) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[4-acetyl-3-amino-2-(hydroxymethyl)-6-methoxyphenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-acetyl-3-amino-2-(hydroxymethyl)-6-methoxyphenyl]ethyl 2-methylprop-2-enoate
PubChem CID153304874
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-[4-acetyl-3-amino-2-(hydroxymethyl)-6-methoxyphenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1c(OC)cc(C(C)=O)c(N)c1CO
InChIInChI=1S/C16H21NO5/c1-9(2)16(20)22-6-5-11-13(8-18)15(17)12(10(3)19)7-14(11)21-4/h7,18H,1,5-6,8,17H2,2-4H3
InChIKeyLAYUYGSQRSQNIN-UHFFFAOYSA-N
XLogP1.63
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetyl-3-amino-2,6-dimethoxy-N-methylanilino)ethyl 2-methylprop-2-enoate
CID 152696578
3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid
CID 18401311
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-hydroperoxyethyl 2-methylprop-2-enoate
CID 18987502
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
1-(2-amino-4,5-dimethoxyphenyl)ethanone;hydrobromide
CID 172866698
hydroxy-[4-methoxy-2-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-oxophosphanium
CID 174909275
1-(2-amino-5-bromo-3-methoxyphenyl)ethanone
CID 118922526
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460
2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
CID 2306460
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-3-amino-2-(hydroxymethyl)-6-methoxyphenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-acetyl-3-amino-2-(hydroxymethyl)-6-methoxyphenyl]ethyl 2-methylprop-2-enoate (CID 153304874) is 2-[4-acetyl-3-amino-2-(hydroxymethyl)-6-methoxyphenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-acetyl-3-amino-2-(hydroxymethyl)-6-methoxyphenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-acetyl-3-amino-2-(hydroxymethyl)-6-methoxyphenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1c(OC)cc(C(C)=O)c(N)c1CO.
What is the InChIKey of 2-[4-acetyl-3-amino-2-(hydroxymethyl)-6-methoxyphenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is LAYUYGSQRSQNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-9(2)16(20)22-6-5-11-13(8-18)15(17)12(10(3)19)7-14(11)21-4/h7,18H,1,5-6,8,17H2,2-4H3.
What are the key properties of 2-[4-acetyl-3-amino-2-(hydroxymethyl)-6-methoxyphenyl]ethyl 2-methylprop-2-enoate?
2-[4-acetyl-3-amino-2-(hydroxymethyl)-6-methoxyphenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 307.35 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-3-amino-2-(hydroxymethyl)-6-methoxyphenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 153304874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).