[3-(N-(3,5-dimethylphenyl)-3-methylanilino)phenyl] propanoate

C24H25NO2 — CID 58701251

IUPAC[3-(N-(3,5-dimethylphenyl)-3-methylanilino)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(N(c2cccc(C)c2)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C24H25NO2/c1-5-24(26)27-23-11-7-10-21(16-23)25(20-9-6-8-17(2)13-20)22-14-18(3)12-19(4)15-22/h6-16H,5H2,1-4H3
InChIKeyBFPWNJXWYCHFLZ-UHFFFAOYSA-N
MW359.47 g/mol
LogP6.40
Rot. Bonds5

About [3-(N-(3,5-dimethylphenyl)-3-methylanilino)phenyl] propanoate

[3-(N-(3,5-dimethylphenyl)-3-methylanilino)phenyl] propanoate (PubChem CID 58701251) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is [3-(N-(3,5-dimethylphenyl)-3-methylanilino)phenyl] propanoate.

Molecular Properties

Compound Name[3-(N-(3,5-dimethylphenyl)-3-methylanilino)phenyl] propanoate
PubChem CID58701251
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name[3-(N-(3,5-dimethylphenyl)-3-methylanilino)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(N(c2cccc(C)c2)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C24H25NO2/c1-5-24(26)27-23-11-7-10-21(16-23)25(20-9-6-8-17(2)13-20)22-14-18(3)12-19(4)15-22/h6-16H,5H2,1-4H3
InChIKeyBFPWNJXWYCHFLZ-UHFFFAOYSA-N
XLogP6.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl] 8-oxononanoate
CID 59745962
[3-(3-methoxy-N-(3-methylphenyl)anilino)phenyl] prop-2-enoate
CID 163477800
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
[4-[N-(3-methylphenyl)-4-(propanoyloxymethyl)anilino]phenyl] 2-methylprop-2-enoate
CID 58090188
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
phenyl propanoate
CID 161258381
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
bis(3-methylphenyl) pentanedioate
CID 70246036
3,5-dimethyl-N,N-diphenylaniline
CID 10516410
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
[3-(aminomethyl)phenyl] propanoate
CID 174426533
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596

Frequently Asked Questions

What is the IUPAC name of [3-(N-(3,5-dimethylphenyl)-3-methylanilino)phenyl] propanoate?
The IUPAC name of [3-(N-(3,5-dimethylphenyl)-3-methylanilino)phenyl] propanoate (CID 58701251) is [3-(N-(3,5-dimethylphenyl)-3-methylanilino)phenyl] propanoate.
What is the SMILES notation for [3-(N-(3,5-dimethylphenyl)-3-methylanilino)phenyl] propanoate?
The canonical SMILES for [3-(N-(3,5-dimethylphenyl)-3-methylanilino)phenyl] propanoate is CCC(=O)Oc1cccc(N(c2cccc(C)c2)c2cc(C)cc(C)c2)c1.
What is the InChIKey of [3-(N-(3,5-dimethylphenyl)-3-methylanilino)phenyl] propanoate?
The InChIKey is BFPWNJXWYCHFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2/c1-5-24(26)27-23-11-7-10-21(16-23)25(20-9-6-8-17(2)13-20)22-14-18(3)12-19(4)15-22/h6-16H,5H2,1-4H3.
What are the key properties of [3-(N-(3,5-dimethylphenyl)-3-methylanilino)phenyl] propanoate?
[3-(N-(3,5-dimethylphenyl)-3-methylanilino)phenyl] propanoate has a molecular weight of 359.47 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(N-(3,5-dimethylphenyl)-3-methylanilino)phenyl] propanoate is sourced from PubChem (CID 58701251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).