2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid

C20H27ClN2O4 — CID 120515452

IUPAC2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)CC(=O)Nc1ccc(Cl)c(C(=O)N2CCC(CC(=O)O)CC2)c1
InChIInChI=1S/C20H27ClN2O4/c1-20(2,3)12-17(24)22-14-4-5-16(21)15(11-14)19(27)23-8-6-13(7-9-23)10-18(25)26/h4-5,11,13H,6-10,12H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyFDGDEQUKBPKACO-UHFFFAOYSA-N
MW394.90 g/mol
LogP4.04
Rot. Bonds5

About 2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid

2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid (PubChem CID 120515452) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is 2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid
PubChem CID120515452
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Name2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)CC(=O)Nc1ccc(Cl)c(C(=O)N2CCC(CC(=O)O)CC2)c1
InChIInChI=1S/C20H27ClN2O4/c1-20(2,3)12-17(24)22-14-4-5-16(21)15(11-14)19(27)23-8-6-13(7-9-23)10-18(25)26/h4-5,11,13H,6-10,12H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyFDGDEQUKBPKACO-UHFFFAOYSA-N
XLogP4.04
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119547071
N-[3-(3-aminopiperidine-1-carbonyl)-4-chlorophenyl]-3,3-dimethylbutanamide
CID 119381901
N-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119399019
1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529226
N-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide
CID 119596885
1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea
CID 119543639
N-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119652265
2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid
CID 143208421
1-[3-(4-aminopiperidine-1-carbonyl)-4-chlorophenyl]-3-tert-butylurea
CID 119373757
2-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]acetic acid
CID 78980399
2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid
CID 78979755
N-[3-(4-aminopiperidine-1-carbonyl)-4-chlorophenyl]-2-methylpropanamide
CID 119376974

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid (CID 120515452) is 2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid is CC(C)(C)CC(=O)Nc1ccc(Cl)c(C(=O)N2CCC(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid?
The InChIKey is FDGDEQUKBPKACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-20(2,3)12-17(24)22-14-4-5-16(21)15(11-14)19(27)23-8-6-13(7-9-23)10-18(25)26/h4-5,11,13H,6-10,12H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid?
2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid has a molecular weight of 394.90 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 120515452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).