2-[4-(acetamidomethyl)piperidin-1-yl]-4-methylbenzoic acid

C16H22N2O3 — CID 102736410

IUPAC2-[4-(acetamidomethyl)piperidin-1-yl]-4-methylbenzoic acid
SMILESCC(=O)NCC1CCN(c2cc(C)ccc2C(=O)O)CC1
InChIInChI=1S/C16H22N2O3/c1-11-3-4-14(16(20)21)15(9-11)18-7-5-13(6-8-18)10-17-12(2)19/h3-4,9,13H,5-8,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyOAOVTXAUOHOFIO-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.05
Rot. Bonds4

About 2-[4-(acetamidomethyl)piperidin-1-yl]-4-methylbenzoic acid

2-[4-(acetamidomethyl)piperidin-1-yl]-4-methylbenzoic acid (PubChem CID 102736410) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[4-(acetamidomethyl)piperidin-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[4-(acetamidomethyl)piperidin-1-yl]-4-methylbenzoic acid
PubChem CID102736410
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[4-(acetamidomethyl)piperidin-1-yl]-4-methylbenzoic acid
SMILESCC(=O)NCC1CCN(c2cc(C)ccc2C(=O)O)CC1
InChIInChI=1S/C16H22N2O3/c1-11-3-4-14(16(20)21)15(9-11)18-7-5-13(6-8-18)10-17-12(2)19/h3-4,9,13H,5-8,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyOAOVTXAUOHOFIO-UHFFFAOYSA-N
XLogP2.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(acetamidomethyl)piperidin-1-yl]-4-methylbenzoic acid?
The IUPAC name of 2-[4-(acetamidomethyl)piperidin-1-yl]-4-methylbenzoic acid (CID 102736410) is 2-[4-(acetamidomethyl)piperidin-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 2-[4-(acetamidomethyl)piperidin-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 2-[4-(acetamidomethyl)piperidin-1-yl]-4-methylbenzoic acid is CC(=O)NCC1CCN(c2cc(C)ccc2C(=O)O)CC1.
What is the InChIKey of 2-[4-(acetamidomethyl)piperidin-1-yl]-4-methylbenzoic acid?
The InChIKey is OAOVTXAUOHOFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-3-4-14(16(20)21)15(9-11)18-7-5-13(6-8-18)10-17-12(2)19/h3-4,9,13H,5-8,10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[4-(acetamidomethyl)piperidin-1-yl]-4-methylbenzoic acid?
2-[4-(acetamidomethyl)piperidin-1-yl]-4-methylbenzoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(acetamidomethyl)piperidin-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 102736410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).