3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid

C22H26N2O5 — CID 69315446

IUPAC3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid
SMILESCCC(=O)Nc1cc(C)cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)c1
InChIInChI=1S/C22H26N2O5/c1-5-19(25)23-17-7-13(2)6-16(10-17)12-29-22-14(3)8-18(9-15(22)4)24-20(26)11-21(27)28/h6-10H,5,11-12H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyHHXXDPAPBVBGLN-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.95
Rot. Bonds8

About 3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid

3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid (PubChem CID 69315446) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid
PubChem CID69315446
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid
SMILESCCC(=O)Nc1cc(C)cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)c1
InChIInChI=1S/C22H26N2O5/c1-5-19(25)23-17-7-13(2)6-16(10-17)12-29-22-14(3)8-18(9-15(22)4)24-20(26)11-21(27)28/h6-10H,5,11-12H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyHHXXDPAPBVBGLN-UHFFFAOYSA-N
XLogP3.95
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 173183312
3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 173183322
3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69317762
3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 69314716
3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69244869
3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 87883363
3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 69244667
[2,6-dimethyl-4-(propanoylamino)phenyl] acetate
CID 22905662
3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69315877
N-(3-fluoro-5-methylphenyl)propanamide
CID 79047082
methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate
CID 115174171
N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-phenylcyclohexane-1-carboxamide
CID 100669967

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid (CID 69315446) is 3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid is CCC(=O)Nc1cc(C)cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)c1.
What is the InChIKey of 3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid?
The InChIKey is HHXXDPAPBVBGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-5-19(25)23-17-7-13(2)6-16(10-17)12-29-22-14(3)8-18(9-15(22)4)24-20(26)11-21(27)28/h6-10H,5,11-12H2,1-4H3,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid?
3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid has a molecular weight of 398.46 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 69315446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).