N,N-dimethyl-3-(3,4,5-trimethylphenyl)propanamide;3-(3,4,5-trimethylphenyl)propanoic acid

C26H37NO3 — CID 161469561

IUPACN,N-dimethyl-3-(3,4,5-trimethylphenyl)propanamide;3-(3,4,5-trimethylphenyl)propanoic acid
SMILESCc1cc(CCC(=O)N(C)C)cc(C)c1C.Cc1cc(CCC(=O)O)cc(C)c1C
InChIInChI=1S/C14H21NO.C12H16O2/c1-10-8-13(9-11(2)12(10)3)6-7-14(16)15(4)5;1-8-6-11(4-5-12(13)14)7-9(2)10(8)3/h8-9H,6-7H2,1-5H3;6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyWCWVBCKAZGSZLA-UHFFFAOYSA-N
MW411.59 g/mol
LogP5.26
Rot. Bonds6

About N,N-dimethyl-3-(3,4,5-trimethylphenyl)propanamide;3-(3,4,5-trimethylphenyl)propanoic acid

N,N-dimethyl-3-(3,4,5-trimethylphenyl)propanamide;3-(3,4,5-trimethylphenyl)propanoic acid (PubChem CID 161469561) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is N,N-dimethyl-3-(3,4,5-trimethylphenyl)propanamide;3-(3,4,5-trimethylphenyl)propanoic acid.

Molecular Properties

Compound NameN,N-dimethyl-3-(3,4,5-trimethylphenyl)propanamide;3-(3,4,5-trimethylphenyl)propanoic acid
PubChem CID161469561
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC NameN,N-dimethyl-3-(3,4,5-trimethylphenyl)propanamide;3-(3,4,5-trimethylphenyl)propanoic acid
SMILESCc1cc(CCC(=O)N(C)C)cc(C)c1C.Cc1cc(CCC(=O)O)cc(C)c1C
InChIInChI=1S/C14H21NO.C12H16O2/c1-10-8-13(9-11(2)12(10)3)6-7-14(16)15(4)5;1-8-6-11(4-5-12(13)14)7-9(2)10(8)3/h8-9H,6-7H2,1-5H3;6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyWCWVBCKAZGSZLA-UHFFFAOYSA-N
XLogP5.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
CID 84773946
3-(4-bromo-3,5-dimethylphenyl)propanoic acid
CID 84805494
ethane;3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid
CID 144504832
3-(4-ethyl-3,5-dimethylphenyl)propanoic acid;yttrium
CID 59858101
N,N-dimethyl-3-[4-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]propanamide
CID 54845496
4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid
CID 117297452
3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid
CID 84710392
3-(3,5-dipropylphenyl)propanoic acid
CID 58963924
N,N-dimethyl-3-[3-[[2-(2,4,6-trimethylanilino)acetyl]amino]phenyl]propanamide
CID 54812065
3-(4-hydroxy-3-methoxy-5-methylphenyl)propanoic acid
CID 117300165
3-[4-(hydroxymethyl)-2,6-dimethylphenyl]propanoic acid
CID 57437403
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(3,4,5-trimethylphenyl)propanamide;3-(3,4,5-trimethylphenyl)propanoic acid?
The IUPAC name of N,N-dimethyl-3-(3,4,5-trimethylphenyl)propanamide;3-(3,4,5-trimethylphenyl)propanoic acid (CID 161469561) is N,N-dimethyl-3-(3,4,5-trimethylphenyl)propanamide;3-(3,4,5-trimethylphenyl)propanoic acid.
What is the SMILES notation for N,N-dimethyl-3-(3,4,5-trimethylphenyl)propanamide;3-(3,4,5-trimethylphenyl)propanoic acid?
The canonical SMILES for N,N-dimethyl-3-(3,4,5-trimethylphenyl)propanamide;3-(3,4,5-trimethylphenyl)propanoic acid is Cc1cc(CCC(=O)N(C)C)cc(C)c1C.Cc1cc(CCC(=O)O)cc(C)c1C.
What is the InChIKey of N,N-dimethyl-3-(3,4,5-trimethylphenyl)propanamide;3-(3,4,5-trimethylphenyl)propanoic acid?
The InChIKey is WCWVBCKAZGSZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C12H16O2/c1-10-8-13(9-11(2)12(10)3)6-7-14(16)15(4)5;1-8-6-11(4-5-12(13)14)7-9(2)10(8)3/h8-9H,6-7H2,1-5H3;6-7H,4-5H2,1-3H3,(H,13,14).
What are the key properties of N,N-dimethyl-3-(3,4,5-trimethylphenyl)propanamide;3-(3,4,5-trimethylphenyl)propanoic acid?
N,N-dimethyl-3-(3,4,5-trimethylphenyl)propanamide;3-(3,4,5-trimethylphenyl)propanoic acid has a molecular weight of 411.59 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(3,4,5-trimethylphenyl)propanamide;3-(3,4,5-trimethylphenyl)propanoic acid is sourced from PubChem (CID 161469561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).