2-(3-ethyl-4-propanoylphenyl)-N-(2-methoxyethyl)acetamide;3-methylnonane-2,6-dione

C26H41NO5 — CID 168899778

IUPAC2-(3-ethyl-4-propanoylphenyl)-N-(2-methoxyethyl)acetamide;3-methylnonane-2,6-dione
SMILESCCC(=O)c1ccc(CC(=O)NCCOC)cc1CC.CCCC(=O)CCC(C)C(C)=O
InChIInChI=1S/C16H23NO3.C10H18O2/c1-4-13-10-12(6-7-14(13)15(18)5-2)11-16(19)17-8-9-20-3;1-4-5-10(12)7-6-8(2)9(3)11/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,17,19);8H,4-7H2,1-3H3
InChIKeyUETDFFOMUGIVOJ-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.51
Rot. Bonds14

About 2-(3-ethyl-4-propanoylphenyl)-N-(2-methoxyethyl)acetamide;3-methylnonane-2,6-dione

2-(3-ethyl-4-propanoylphenyl)-N-(2-methoxyethyl)acetamide;3-methylnonane-2,6-dione (PubChem CID 168899778) has the molecular formula C26H41NO5 and a molecular weight of 447.62 g/mol. Its IUPAC name is 2-(3-ethyl-4-propanoylphenyl)-N-(2-methoxyethyl)acetamide;3-methylnonane-2,6-dione.

Molecular Properties

Compound Name2-(3-ethyl-4-propanoylphenyl)-N-(2-methoxyethyl)acetamide;3-methylnonane-2,6-dione
PubChem CID168899778
Molecular FormulaC26H41NO5
Molecular Weight447.62 g/mol
Exact Mass447.30
IUPAC Name2-(3-ethyl-4-propanoylphenyl)-N-(2-methoxyethyl)acetamide;3-methylnonane-2,6-dione
SMILESCCC(=O)c1ccc(CC(=O)NCCOC)cc1CC.CCCC(=O)CCC(C)C(C)=O
InChIInChI=1S/C16H23NO3.C10H18O2/c1-4-13-10-12(6-7-14(13)15(18)5-2)11-16(19)17-8-9-20-3;1-4-5-10(12)7-6-8(2)9(3)11/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,17,19);8H,4-7H2,1-3H3
InChIKeyUETDFFOMUGIVOJ-UHFFFAOYSA-N
XLogP4.51
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butanoyl-3-ethylphenyl)-N-[(4-methylphenyl)methyl]acetamide;3-methylnonane-2,6-dione
CID 168899760
N-(2-methoxyethyl)-2-(4-methoxy-3-propan-2-ylphenyl)acetamide
CID 110767573
N-(2-methoxyethyl)-2-[4-(2-methylpropyl)phenyl]acetamide
CID 78814646
N-(2-methoxyethyl)-2-(4-phenylphenyl)acetamide
CID 2094675
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)acetamide
CID 110772244
N-(2-methoxyethyl)-2-(2-propan-2-yl-3H-benzimidazol-5-yl)acetamide
CID 110772819
2-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 110767026
3-[(4-ethylphenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 112686525
N-[3-(2-methoxyethylamino)-3-oxopropyl]butanamide
CID 115590611
1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one
CID 155584725
1-N,3-N-bis[1,5-bis(6-methoxyhexylamino)-1,5-dioxopentan-2-yl]-5-ethylbenzene-1,3-dicarboxamide
CID 158781560
2-(3-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)acetamide
CID 103877038

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-propanoylphenyl)-N-(2-methoxyethyl)acetamide;3-methylnonane-2,6-dione?
The IUPAC name of 2-(3-ethyl-4-propanoylphenyl)-N-(2-methoxyethyl)acetamide;3-methylnonane-2,6-dione (CID 168899778) is 2-(3-ethyl-4-propanoylphenyl)-N-(2-methoxyethyl)acetamide;3-methylnonane-2,6-dione.
What is the SMILES notation for 2-(3-ethyl-4-propanoylphenyl)-N-(2-methoxyethyl)acetamide;3-methylnonane-2,6-dione?
The canonical SMILES for 2-(3-ethyl-4-propanoylphenyl)-N-(2-methoxyethyl)acetamide;3-methylnonane-2,6-dione is CCC(=O)c1ccc(CC(=O)NCCOC)cc1CC.CCCC(=O)CCC(C)C(C)=O.
What is the InChIKey of 2-(3-ethyl-4-propanoylphenyl)-N-(2-methoxyethyl)acetamide;3-methylnonane-2,6-dione?
The InChIKey is UETDFFOMUGIVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3.C10H18O2/c1-4-13-10-12(6-7-14(13)15(18)5-2)11-16(19)17-8-9-20-3;1-4-5-10(12)7-6-8(2)9(3)11/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,17,19);8H,4-7H2,1-3H3.
What are the key properties of 2-(3-ethyl-4-propanoylphenyl)-N-(2-methoxyethyl)acetamide;3-methylnonane-2,6-dione?
2-(3-ethyl-4-propanoylphenyl)-N-(2-methoxyethyl)acetamide;3-methylnonane-2,6-dione has a molecular weight of 447.62 g/mol, XLogP of 4.51, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-propanoylphenyl)-N-(2-methoxyethyl)acetamide;3-methylnonane-2,6-dione is sourced from PubChem (CID 168899778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).