N-[3-(4-amino-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide

C12H18N2O4 — CID 170830189

IUPACN-[3-(4-amino-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
SMILESCOc1cc(C(O)C(O)CNC(C)=O)ccc1N
InChIInChI=1S/C12H18N2O4/c1-7(15)14-6-10(16)12(17)8-3-4-9(13)11(5-8)18-2/h3-5,10,12,16-17H,6,13H2,1-2H3,(H,14,15)
InChIKeyQDBFUQBPRKJKCV-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.19
Rot. Bonds5

About N-[3-(4-amino-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide

N-[3-(4-amino-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide (PubChem CID 170830189) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-[3-(4-amino-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[3-(4-amino-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
PubChem CID170830189
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC NameN-[3-(4-amino-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
SMILESCOc1cc(C(O)C(O)CNC(C)=O)ccc1N
InChIInChI=1S/C12H18N2O4/c1-7(15)14-6-10(16)12(17)8-3-4-9(13)11(5-8)18-2/h3-5,10,12,16-17H,6,13H2,1-2H3,(H,14,15)
InChIKeyQDBFUQBPRKJKCV-UHFFFAOYSA-N
XLogP-0.19
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-acetyl-4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830543
N-[3-(4-cyano-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830549
N-[3-(4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829554
N-[3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830542
N-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830174
N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831371
N-[3-(4-amino-2,6-dichlorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830135
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide
CID 170829578
N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide
CID 170831324
N-[3-(3-bromo-4-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831130
N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]acetamide
CID 110314862
N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829480

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide?
The IUPAC name of N-[3-(4-amino-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide (CID 170830189) is N-[3-(4-amino-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide.
What is the SMILES notation for N-[3-(4-amino-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide?
The canonical SMILES for N-[3-(4-amino-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide is COc1cc(C(O)C(O)CNC(C)=O)ccc1N.
What is the InChIKey of N-[3-(4-amino-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide?
The InChIKey is QDBFUQBPRKJKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7(15)14-6-10(16)12(17)8-3-4-9(13)11(5-8)18-2/h3-5,10,12,16-17H,6,13H2,1-2H3,(H,14,15).
What are the key properties of N-[3-(4-amino-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide?
N-[3-(4-amino-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide has a molecular weight of 254.29 g/mol, XLogP of -0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide is sourced from PubChem (CID 170830189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).