2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-propan-2-ylamino]acetic acid

C21H30N2O5 — CID 120580828

IUPAC2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-propan-2-ylamino]acetic acid
SMILESCc1cc(C(=O)N(CC(=O)O)C(C)C)cc(C)c1OCC(=O)N1CCCCC1
InChIInChI=1S/C21H30N2O5/c1-14(2)23(12-19(25)26)21(27)17-10-15(3)20(16(4)11-17)28-13-18(24)22-8-6-5-7-9-22/h10-11,14H,5-9,12-13H2,1-4H3,(H,25,26)
InChIKeyRSUIVZSRVYPJOB-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.63
Rot. Bonds7

About 2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-propan-2-ylamino]acetic acid

2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-propan-2-ylamino]acetic acid (PubChem CID 120580828) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-propan-2-ylamino]acetic acid
PubChem CID120580828
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-propan-2-ylamino]acetic acid
SMILESCc1cc(C(=O)N(CC(=O)O)C(C)C)cc(C)c1OCC(=O)N1CCCCC1
InChIInChI=1S/C21H30N2O5/c1-14(2)23(12-19(25)26)21(27)17-10-15(3)20(16(4)11-17)28-13-18(24)22-8-6-5-7-9-22/h10-11,14H,5-9,12-13H2,1-4H3,(H,25,26)
InChIKeyRSUIVZSRVYPJOB-UHFFFAOYSA-N
XLogP2.63
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid
CID 119362860
2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]amino]propanoic acid
CID 119349055
2-[2,6-dimethyl-4-(piperazine-1-carbonyl)phenoxy]-1-piperidin-1-ylethanone
CID 119401934
N-(2-aminoethyl)-3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide;hydrochloride
CID 119383776
2-(2,6-dimethyl-4-pyrrolidin-1-ylphenoxy)-1-pyrrolidin-1-ylethanone
CID 168515037
2-[2,6-dimethyl-4-(piperazine-1-carbonyl)phenoxy]-1-piperidin-1-ylethanone;hydrochloride
CID 119401933
3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 28932844
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone
CID 115962201
2-(2,4,6-trimethylphenoxy)-1-[4-[2-(2,4,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 1281511
N-[1-(2-methoxy-4-pyridinyl)ethyl]-3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 166208003
2-[2,6-dimethyl-4-[3-(methylamino)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride
CID 119490646
2-(4-azido-2,6-dimethylphenoxy)-1-pyrrolidin-1-ylethanone
CID 169326260

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-propan-2-ylamino]acetic acid (CID 120580828) is 2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-propan-2-ylamino]acetic acid is Cc1cc(C(=O)N(CC(=O)O)C(C)C)cc(C)c1OCC(=O)N1CCCCC1.
What is the InChIKey of 2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-propan-2-ylamino]acetic acid?
The InChIKey is RSUIVZSRVYPJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-14(2)23(12-19(25)26)21(27)17-10-15(3)20(16(4)11-17)28-13-18(24)22-8-6-5-7-9-22/h10-11,14H,5-9,12-13H2,1-4H3,(H,25,26).
What are the key properties of 2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-propan-2-ylamino]acetic acid?
2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-propan-2-ylamino]acetic acid has a molecular weight of 390.48 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 120580828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).