4-[[6-(3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid

C17H18N2O4 — CID 39194109

IUPAC4-[[6-(3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
SMILESCc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)O)cn2)c1
InChIInChI=1S/C17H18N2O4/c1-11-7-12(2)9-14(8-11)23-16-5-3-13(10-18-16)19-15(20)4-6-17(21)22/h3,5,7-10H,4,6H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyDSDTVLZNFHQMBX-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.29
Rot. Bonds6

About 4-[[6-(3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid

4-[[6-(3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 39194109) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-[[6-(3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[6-(3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
PubChem CID39194109
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name4-[[6-(3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
SMILESCc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)O)cn2)c1
InChIInChI=1S/C17H18N2O4/c1-11-7-12(2)9-14(8-11)23-16-5-3-13(10-18-16)19-15(20)4-6-17(21)22/h3,5,7-10H,4,6H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyDSDTVLZNFHQMBX-UHFFFAOYSA-N
XLogP3.29
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 39194121
4-[[6-(4-acetamidophenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 39194101
2-(3,5-dimethylphenoxy)-N-(6-methoxy-3-pyridinyl)acetamide
CID 7478526
4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 39194137
4-amino-N-[6-(4-methylphenoxy)-3-pyridinyl]butanamide;dihydrochloride
CID 119852380
5-oxo-5-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pentanoic acid
CID 2814195
3-amino-N-[6-(4-methylphenoxy)-3-pyridinyl]butanamide
CID 119852373
N-[6-(2,4-dimethylphenoxy)-3-pyridinyl]hexanamide
CID 42691192
N-[6-(4-methylphenoxy)-3-pyridinyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 55787663
ethyl N-[6-[4-(ethoxycarbonylamino)phenoxy]-3-pyridinyl]carbamate
CID 110176757
3-(3,5-dimethylphenoxy)-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide
CID 46584839
N-[6-(3,4-difluorophenoxy)-3-pyridinyl]-3-methylbutanamide
CID 42691212

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[6-(3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid (CID 39194109) is 4-[[6-(3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[6-(3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[6-(3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid is Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)O)cn2)c1.
What is the InChIKey of 4-[[6-(3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid?
The InChIKey is DSDTVLZNFHQMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-7-12(2)9-14(8-11)23-16-5-3-13(10-18-16)19-15(20)4-6-17(21)22/h3,5,7-10H,4,6H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[[6-(3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid?
4-[[6-(3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39194109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).