N-(2,4-dimethoxy-5-methylphenyl)propanamide;heptane;3-(2-methylphenoxy)pentan-2-one

C31H49NO5 — CID 144994961

IUPACN-(2,4-dimethoxy-5-methylphenyl)propanamide;heptane;3-(2-methylphenoxy)pentan-2-one
SMILESCCC(=O)Nc1cc(C)c(OC)cc1OC.CCC(Oc1ccccc1C)C(C)=O.CCCCCCC
InChIInChI=1S/C12H17NO3.C12H16O2.C7H16/c1-5-12(14)13-9-6-8(2)10(15-3)7-11(9)16-4;1-4-11(10(3)13)14-12-8-6-5-7-9(12)2;1-3-5-7-6-4-2/h6-7H,5H2,1-4H3,(H,13,14);5-8,11H,4H2,1-3H3;3-7H2,1-2H3
InChIKeyWBERSXFLAIFKCI-UHFFFAOYSA-N
MW515.74 g/mol
LogP8.08
Rot. Bonds12

About N-(2,4-dimethoxy-5-methylphenyl)propanamide;heptane;3-(2-methylphenoxy)pentan-2-one

N-(2,4-dimethoxy-5-methylphenyl)propanamide;heptane;3-(2-methylphenoxy)pentan-2-one (PubChem CID 144994961) has the molecular formula C31H49NO5 and a molecular weight of 515.74 g/mol. Its IUPAC name is N-(2,4-dimethoxy-5-methylphenyl)propanamide;heptane;3-(2-methylphenoxy)pentan-2-one.

Molecular Properties

Compound NameN-(2,4-dimethoxy-5-methylphenyl)propanamide;heptane;3-(2-methylphenoxy)pentan-2-one
PubChem CID144994961
Molecular FormulaC31H49NO5
Molecular Weight515.74 g/mol
Exact Mass515.36
IUPAC NameN-(2,4-dimethoxy-5-methylphenyl)propanamide;heptane;3-(2-methylphenoxy)pentan-2-one
SMILESCCC(=O)Nc1cc(C)c(OC)cc1OC.CCC(Oc1ccccc1C)C(C)=O.CCCCCCC
InChIInChI=1S/C12H17NO3.C12H16O2.C7H16/c1-5-12(14)13-9-6-8(2)10(15-3)7-11(9)16-4;1-4-11(10(3)13)14-12-8-6-5-7-9(12)2;1-3-5-7-6-4-2/h6-7H,5H2,1-4H3,(H,13,14);5-8,11H,4H2,1-3H3;3-7H2,1-2H3
InChIKeyWBERSXFLAIFKCI-UHFFFAOYSA-N
XLogP8.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 58.08
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

N-(2-methoxy-4,5-dimethylphenyl)propanamide
CID 110776816
2-(2-methylphenoxy)-N-[2-methyl-3-(propanoylamino)phenyl]butanamide
CID 46760567
N-(5-chloro-2-methoxyphenyl)-2-(2-methylphenoxy)butanamide
CID 43916218
acetaldehyde;1-chloro-4-ethylbenzene;heptane;3-(2-methylphenoxy)pentan-2-one
CID 144994905
(2S)-N-butyl-2-(2-methylphenoxy)butanamide
CID 30398295
2-(2-methylphenoxy)-N-[2-[2-(2-methylphenoxy)butanoylamino]phenyl]butanamide
CID 4932214
N-[2,5-dimethoxy-4-(propanoylamino)phenyl]propanamide
CID 146415874
3-(2,4-dimethylphenoxy)pentan-2-one
CID 54360521
2-(2-methylphenoxy)-N-propylbutanamide
CID 43909851
N-(2-methoxy-4-propan-2-ylphenyl)propanamide
CID 110777573
2-(2,4-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 132651179
(2S)-N-(2,4-dimethoxyphenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 93486925

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxy-5-methylphenyl)propanamide;heptane;3-(2-methylphenoxy)pentan-2-one?
The IUPAC name of N-(2,4-dimethoxy-5-methylphenyl)propanamide;heptane;3-(2-methylphenoxy)pentan-2-one (CID 144994961) is N-(2,4-dimethoxy-5-methylphenyl)propanamide;heptane;3-(2-methylphenoxy)pentan-2-one.
What is the SMILES notation for N-(2,4-dimethoxy-5-methylphenyl)propanamide;heptane;3-(2-methylphenoxy)pentan-2-one?
The canonical SMILES for N-(2,4-dimethoxy-5-methylphenyl)propanamide;heptane;3-(2-methylphenoxy)pentan-2-one is CCC(=O)Nc1cc(C)c(OC)cc1OC.CCC(Oc1ccccc1C)C(C)=O.CCCCCCC.
What is the InChIKey of N-(2,4-dimethoxy-5-methylphenyl)propanamide;heptane;3-(2-methylphenoxy)pentan-2-one?
The InChIKey is WBERSXFLAIFKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.C12H16O2.C7H16/c1-5-12(14)13-9-6-8(2)10(15-3)7-11(9)16-4;1-4-11(10(3)13)14-12-8-6-5-7-9(12)2;1-3-5-7-6-4-2/h6-7H,5H2,1-4H3,(H,13,14);5-8,11H,4H2,1-3H3;3-7H2,1-2H3.
What are the key properties of N-(2,4-dimethoxy-5-methylphenyl)propanamide;heptane;3-(2-methylphenoxy)pentan-2-one?
N-(2,4-dimethoxy-5-methylphenyl)propanamide;heptane;3-(2-methylphenoxy)pentan-2-one has a molecular weight of 515.74 g/mol, XLogP of 8.08, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxy-5-methylphenyl)propanamide;heptane;3-(2-methylphenoxy)pentan-2-one is sourced from PubChem (CID 144994961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).