2-[4-[4-(1-oxopentan-2-ylamino)phenyl]piperidin-1-yl]acetic acid

C18H26N2O3 — CID 177364484

IUPAC2-[4-[4-(1-oxopentan-2-ylamino)phenyl]piperidin-1-yl]acetic acid
SMILESCCCC(C=O)Nc1ccc(C2CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C18H26N2O3/c1-2-3-17(13-21)19-16-6-4-14(5-7-16)15-8-10-20(11-9-15)12-18(22)23/h4-7,13,15,17,19H,2-3,8-12H2,1H3,(H,22,23)
InChIKeyBQIOBGGTEFMVDI-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.73
Rot. Bonds8

About 2-[4-[4-(1-oxopentan-2-ylamino)phenyl]piperidin-1-yl]acetic acid

2-[4-[4-(1-oxopentan-2-ylamino)phenyl]piperidin-1-yl]acetic acid (PubChem CID 177364484) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[4-[4-(1-oxopentan-2-ylamino)phenyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(1-oxopentan-2-ylamino)phenyl]piperidin-1-yl]acetic acid
PubChem CID177364484
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name2-[4-[4-(1-oxopentan-2-ylamino)phenyl]piperidin-1-yl]acetic acid
SMILESCCCC(C=O)Nc1ccc(C2CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C18H26N2O3/c1-2-3-17(13-21)19-16-6-4-14(5-7-16)15-8-10-20(11-9-15)12-18(22)23/h4-7,13,15,17,19H,2-3,8-12H2,1H3,(H,22,23)
InChIKeyBQIOBGGTEFMVDI-UHFFFAOYSA-N
XLogP2.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-yl]acetic acid;hydrochloride
CID 175756578
2-[4-[(4-piperidin-4-ylphenyl)carbamoyl]piperidin-1-yl]acetic acid
CID 18783777
2-(4-phenylpiperidin-1-yl)-N-propylacetamide
CID 134001849
2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-1-yl]acetic acid
CID 166900322
2-[4-(3-methoxyphenyl)piperidin-1-yl]acetic acid
CID 18184335
N-(4-hydroxyphenyl)-2-(4-phenylpiperidin-1-yl)acetamide
CID 47021714
2-[4-(4-butylphenyl)piperidin-1-yl]acetyl chloride
CID 141237410
2-[4-[4-(1-formamido-1-oxopentan-2-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetic acid
CID 170625528
4-[1-(2-methylpropyl)piperidin-4-yl]benzaldehyde
CID 174870028
butyl 2-(3-phenylpyrrolidin-1-yl)acetate
CID 51128738
2-[3-(4-chlorophenyl)piperidin-1-yl]acetic acid
CID 131892982
2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetic acid
CID 171108561

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-oxopentan-2-ylamino)phenyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(1-oxopentan-2-ylamino)phenyl]piperidin-1-yl]acetic acid (CID 177364484) is 2-[4-[4-(1-oxopentan-2-ylamino)phenyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(1-oxopentan-2-ylamino)phenyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(1-oxopentan-2-ylamino)phenyl]piperidin-1-yl]acetic acid is CCCC(C=O)Nc1ccc(C2CCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[4-(1-oxopentan-2-ylamino)phenyl]piperidin-1-yl]acetic acid?
The InChIKey is BQIOBGGTEFMVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-3-17(13-21)19-16-6-4-14(5-7-16)15-8-10-20(11-9-15)12-18(22)23/h4-7,13,15,17,19H,2-3,8-12H2,1H3,(H,22,23).
What are the key properties of 2-[4-[4-(1-oxopentan-2-ylamino)phenyl]piperidin-1-yl]acetic acid?
2-[4-[4-(1-oxopentan-2-ylamino)phenyl]piperidin-1-yl]acetic acid has a molecular weight of 318.42 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-oxopentan-2-ylamino)phenyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 177364484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).