5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid

C17H22N2O4 — CID 47704156

IUPAC5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)Oc1ccc(C#N)cc1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C17H22N2O4/c1-11(2)23-14-6-5-12(10-18)7-13(14)19-15(20)8-17(3,4)9-16(21)22/h5-7,11H,8-9H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyKTOBRMDPSPSWGT-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.17
Rot. Bonds7

About 5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid

5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 47704156) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID47704156
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)Oc1ccc(C#N)cc1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C17H22N2O4/c1-11(2)23-14-6-5-12(10-18)7-13(14)19-15(20)8-17(3,4)9-16(21)22/h5-7,11H,8-9H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyKTOBRMDPSPSWGT-UHFFFAOYSA-N
XLogP3.17
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 104833873
5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62932844
N-(5-cyano-2-propan-2-yloxyphenyl)-3-(2-oxo-1-pyridinyl)propanamide
CID 86834751
N-(4-cyanophenyl)-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108955872
5-(5-acetamido-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 27155299
5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 60708253
1-(5-cyano-2-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)urea
CID 60569804
N-(4-cyano-2-propan-2-yloxyphenyl)-2-(cyclobutylmethoxy)acetamide
CID 166301327
1-(5-cyano-2-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)urea
CID 60569654
3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122079232
1-(5-cyano-2-propan-2-yloxyphenyl)-3-(pyridin-2-ylamino)urea
CID 75398088
5-[5-fluoro-2-(2-methoxyethoxy)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119109702

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 47704156) is 5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid is CC(C)Oc1ccc(C#N)cc1NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is KTOBRMDPSPSWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(2)23-14-6-5-12(10-18)7-13(14)19-15(20)8-17(3,4)9-16(21)22/h5-7,11H,8-9H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 318.37 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 47704156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).