3,3-dimethyl-5-[4-methyl-3-(oxan-4-ylmethoxy)anilino]-5-oxopentanoic acid

C20H29NO5 — CID 119137975

IUPAC3,3-dimethyl-5-[4-methyl-3-(oxan-4-ylmethoxy)anilino]-5-oxopentanoic acid
SMILESCc1ccc(NC(=O)CC(C)(C)CC(=O)O)cc1OCC1CCOCC1
InChIInChI=1S/C20H29NO5/c1-14-4-5-16(21-18(22)11-20(2,3)12-19(23)24)10-17(14)26-13-15-6-8-25-9-7-15/h4-5,10,15H,6-9,11-13H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyQSUWTBOBNKDVMH-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.63
Rot. Bonds8

About 3,3-dimethyl-5-[4-methyl-3-(oxan-4-ylmethoxy)anilino]-5-oxopentanoic acid

3,3-dimethyl-5-[4-methyl-3-(oxan-4-ylmethoxy)anilino]-5-oxopentanoic acid (PubChem CID 119137975) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 3,3-dimethyl-5-[4-methyl-3-(oxan-4-ylmethoxy)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-[4-methyl-3-(oxan-4-ylmethoxy)anilino]-5-oxopentanoic acid
PubChem CID119137975
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name3,3-dimethyl-5-[4-methyl-3-(oxan-4-ylmethoxy)anilino]-5-oxopentanoic acid
SMILESCc1ccc(NC(=O)CC(C)(C)CC(=O)O)cc1OCC1CCOCC1
InChIInChI=1S/C20H29NO5/c1-14-4-5-16(21-18(22)11-20(2,3)12-19(23)24)10-17(14)26-13-15-6-8-25-9-7-15/h4-5,10,15H,6-9,11-13H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyQSUWTBOBNKDVMH-UHFFFAOYSA-N
XLogP3.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976327
2-methyl-3-(methylamino)-N-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]propanamide;hydrochloride
CID 119797808
1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085465
N-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939630
4-hydroxy-N-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]pyrrolidine-2-carboxamide
CID 119797799
6-amino-5-chloro-N-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]pyridine-3-carboxamide
CID 166213173
4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid
CID 61379995
1-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 126791849
2-(methylamino)-N-[4-(oxan-4-ylmethoxy)phenyl]acetamide
CID 119793689
N-[3-(cyclohexylmethoxy)-4-methylphenyl]morpholine-3-carboxamide
CID 119797837
5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119137875
3-(cyclobutylmethoxy)-4-methylbenzoic acid
CID 65458690

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[4-methyl-3-(oxan-4-ylmethoxy)anilino]-5-oxopentanoic acid?
The IUPAC name of 3,3-dimethyl-5-[4-methyl-3-(oxan-4-ylmethoxy)anilino]-5-oxopentanoic acid (CID 119137975) is 3,3-dimethyl-5-[4-methyl-3-(oxan-4-ylmethoxy)anilino]-5-oxopentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-[4-methyl-3-(oxan-4-ylmethoxy)anilino]-5-oxopentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-[4-methyl-3-(oxan-4-ylmethoxy)anilino]-5-oxopentanoic acid is Cc1ccc(NC(=O)CC(C)(C)CC(=O)O)cc1OCC1CCOCC1.
What is the InChIKey of 3,3-dimethyl-5-[4-methyl-3-(oxan-4-ylmethoxy)anilino]-5-oxopentanoic acid?
The InChIKey is QSUWTBOBNKDVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-14-4-5-16(21-18(22)11-20(2,3)12-19(23)24)10-17(14)26-13-15-6-8-25-9-7-15/h4-5,10,15H,6-9,11-13H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 3,3-dimethyl-5-[4-methyl-3-(oxan-4-ylmethoxy)anilino]-5-oxopentanoic acid?
3,3-dimethyl-5-[4-methyl-3-(oxan-4-ylmethoxy)anilino]-5-oxopentanoic acid has a molecular weight of 363.45 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[4-methyl-3-(oxan-4-ylmethoxy)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 119137975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).