N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate

C12H23NO6 — CID 70552532

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
SMILESCOc1ccc(CCNC(C)=O)cc1OC.O.O.O
InChIInChI=1S/C12H17NO3.3H2O/c1-9(14)13-7-6-10-4-5-11(15-2)12(8-10)16-3;;;/h4-5,8H,6-7H2,1-3H3,(H,13,14);3*1H2
InChIKeyZXLCRWMCRPDTJL-UHFFFAOYSA-N
MW277.32 g/mol
LogP-1.09
Rot. Bonds5

About N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate

N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate (PubChem CID 70552532) has the molecular formula C12H23NO6 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
PubChem CID70552532
Molecular FormulaC12H23NO6
Molecular Weight277.32 g/mol
Exact Mass277.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
SMILESCOc1ccc(CCNC(C)=O)cc1OC.O.O.O
InChIInChI=1S/C12H17NO3.3H2O/c1-9(14)13-7-6-10-4-5-11(15-2)12(8-10)16-3;;;/h4-5,8H,6-7H2,1-3H3,(H,13,14);3*1H2
InChIKeyZXLCRWMCRPDTJL-UHFFFAOYSA-N
XLogP-1.09
TPSA142.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(2-acetamidoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 108506297
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyiminopropanamide
CID 71964880
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2250640
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 885653
N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]acetamide
CID 71757647
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]acetamide
CID 112984068

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate (CID 70552532) is N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate is COc1ccc(CCNC(C)=O)cc1OC.O.O.O.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate?
The InChIKey is ZXLCRWMCRPDTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.3H2O/c1-9(14)13-7-6-10-4-5-11(15-2)12(8-10)16-3;;;/h4-5,8H,6-7H2,1-3H3,(H,13,14);3*1H2.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate?
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate has a molecular weight of 277.32 g/mol, XLogP of -1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate is sourced from PubChem (CID 70552532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).