3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid

C32H39NO4 — CID 146295940

IUPAC3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid
SMILESCc1cc(OCc2ccccc2)ccc1N(CCC(=O)O)c1cccc(OCCCC2CCCCC2)c1
InChIInChI=1S/C32H39NO4/c1-25-22-30(37-24-27-12-6-3-7-13-27)17-18-31(25)33(20-19-32(34)35)28-15-8-16-29(23-28)36-21-9-14-26-10-4-2-5-11-26/h3,6-8,12-13,15-18,22-23,26H,2,4-5,9-11,14,19-21,24H2,1H3,(H,34,35)
InChIKeyCKFNAUKTVDKBTP-UHFFFAOYSA-N
MW501.67 g/mol
LogP7.93
Rot. Bonds13

About 3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid

3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid (PubChem CID 146295940) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is 3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid
PubChem CID146295940
Molecular FormulaC32H39NO4
Molecular Weight501.67 g/mol
Exact Mass501.29
IUPAC Name3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid
SMILESCc1cc(OCc2ccccc2)ccc1N(CCC(=O)O)c1cccc(OCCCC2CCCCC2)c1
InChIInChI=1S/C32H39NO4/c1-25-22-30(37-24-27-12-6-3-7-13-27)17-18-31(25)33(20-19-32(34)35)28-15-8-16-29(23-28)36-21-9-14-26-10-4-2-5-11-26/h3,6-8,12-13,15-18,22-23,26H,2,4-5,9-11,14,19-21,24H2,1H3,(H,34,35)
InChIKeyCKFNAUKTVDKBTP-UHFFFAOYSA-N
XLogP7.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-N-[2-(2-cyclopropyl-4-phenylmethoxyanilino)phenyl]propanamide;3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid;methyl 2-[3-(2-methyl-4-phenylmethoxyanilino)phenoxy]acetate;2-[3-(2-methyl-4-phenylmethoxyanilino)phenoxy]acetic acid;5-[3-(2-methyl-4-phenylmethoxyanilino)phenoxy]pentanoic acid;2-methyl-4-phenylmethoxy-N-[3-(trifluoromethoxy)phenyl]aniline
CID 160740201
3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121329
N-[3-(3-cyclohexylpropoxy)-5-methylphenyl]-2-cyclopropyl-4-phenylmethoxyaniline
CID 146295836
3-cyclohexyl-N-[2-fluoro-5-(2-methyl-4-phenylmethoxyanilino)phenyl]propanamide
CID 146295880
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene
CID 91254679
(2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid
CID 66912825
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
3-cyclohexyl-N-[3-(2-fluoro-4-phenylmethoxyanilino)phenyl]propanamide
CID 146295943
cyclopropyl-(2-methyl-4-phenylmethoxyphenyl)methanone
CID 82553608
2-[6-[[3-[4-(cyclohexylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 144836540
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid?
The IUPAC name of 3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid (CID 146295940) is 3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid.
What is the SMILES notation for 3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid?
The canonical SMILES for 3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid is Cc1cc(OCc2ccccc2)ccc1N(CCC(=O)O)c1cccc(OCCCC2CCCCC2)c1.
What is the InChIKey of 3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid?
The InChIKey is CKFNAUKTVDKBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO4/c1-25-22-30(37-24-27-12-6-3-7-13-27)17-18-31(25)33(20-19-32(34)35)28-15-8-16-29(23-28)36-21-9-14-26-10-4-2-5-11-26/h3,6-8,12-13,15-18,22-23,26H,2,4-5,9-11,14,19-21,24H2,1H3,(H,34,35).
What are the key properties of 3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid?
3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid has a molecular weight of 501.67 g/mol, XLogP of 7.93, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid is sourced from PubChem (CID 146295940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).