3-(3-acetyl-4-ethenylphenyl)-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanamide

C23H35NO4 — CID 90864886

IUPAC3-(3-acetyl-4-ethenylphenyl)-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanamide
SMILESC=Cc1ccc(CCC(=O)NCCC(C)(C)OCCC(C)(C)O)cc1C(C)=O
InChIInChI=1S/C23H35NO4/c1-7-19-10-8-18(16-20(19)17(2)25)9-11-21(26)24-14-12-23(5,6)28-15-13-22(3,4)27/h7-8,10,16,27H,1,9,11-15H2,2-6H3,(H,24,26)
InChIKeyRKCWNIHBMLUTMS-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.93
Rot. Bonds12

About 3-(3-acetyl-4-ethenylphenyl)-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanamide

3-(3-acetyl-4-ethenylphenyl)-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanamide (PubChem CID 90864886) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-(3-acetyl-4-ethenylphenyl)-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanamide.

Molecular Properties

Compound Name3-(3-acetyl-4-ethenylphenyl)-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanamide
PubChem CID90864886
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name3-(3-acetyl-4-ethenylphenyl)-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanamide
SMILESC=Cc1ccc(CCC(=O)NCCC(C)(C)OCCC(C)(C)O)cc1C(C)=O
InChIInChI=1S/C23H35NO4/c1-7-19-10-8-18(16-20(19)17(2)25)9-11-21(26)24-14-12-23(5,6)28-15-13-22(3,4)27/h7-8,10,16,27H,1,9,11-15H2,2-6H3,(H,24,26)
InChIKeyRKCWNIHBMLUTMS-UHFFFAOYSA-N
XLogP3.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 91274950
CID 91274950
3-(3-acetyl-4-aminophenyl)-N-[3-[2,3-bis(2-hydroxyethoxy)propoxy]propyl]propanamide
CID 58481121
N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide
CID 170374124
N-[3-[2-methyl-4-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxybutan-2-yl]oxypropyl]prop-2-enamide
CID 144596587
N-[2-[2-methyl-4-[2-methyl-4-(methylamino)butan-2-yl]oxybutan-2-yl]oxyethyl]-5-oxohexanamide
CID 144763173
N-[3-[3-(ethylamino)-3-oxopropoxy]-3-methylbutyl]butanamide
CID 146942531
2-[3-(3,4-dihydroxyphenyl)propanoylamino]ethyl 2-methylprop-2-enoate
CID 170552247
methyl 3-(4-ethenyl-3-fluorophenyl)propanoate
CID 167531141
[2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate
CID 177320797
3-(3-fluorophenyl)-N-(2-propan-2-yloxyethyl)propanamide
CID 110418848
9-(hydroxymethyl)-N-[2-(2-methoxyethoxy)propyl]-7-[4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutyl]-9H-fluorene-4-carboxamide
CID 163449197
N-[3-(aminomethoxy)-3-methylbutyl]-4-methylpentanamide
CID 138462196

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyl-4-ethenylphenyl)-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanamide?
The IUPAC name of 3-(3-acetyl-4-ethenylphenyl)-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanamide (CID 90864886) is 3-(3-acetyl-4-ethenylphenyl)-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanamide.
What is the SMILES notation for 3-(3-acetyl-4-ethenylphenyl)-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanamide?
The canonical SMILES for 3-(3-acetyl-4-ethenylphenyl)-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanamide is C=Cc1ccc(CCC(=O)NCCC(C)(C)OCCC(C)(C)O)cc1C(C)=O.
What is the InChIKey of 3-(3-acetyl-4-ethenylphenyl)-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanamide?
The InChIKey is RKCWNIHBMLUTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4/c1-7-19-10-8-18(16-20(19)17(2)25)9-11-21(26)24-14-12-23(5,6)28-15-13-22(3,4)27/h7-8,10,16,27H,1,9,11-15H2,2-6H3,(H,24,26).
What are the key properties of 3-(3-acetyl-4-ethenylphenyl)-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanamide?
3-(3-acetyl-4-ethenylphenyl)-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanamide has a molecular weight of 389.54 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-4-ethenylphenyl)-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]propanamide is sourced from PubChem (CID 90864886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).