4-[[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]methyl]benzoic acid

C18H28N2O2 — CID 122030648

IUPAC4-[[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]methyl]benzoic acid
SMILESCC1CC(C)CN(CC(C)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H28N2O2/c1-13-8-14(2)11-20(10-13)12-15(3)19-9-16-4-6-17(7-5-16)18(21)22/h4-7,13-15,19H,8-12H2,1-3H3,(H,21,22)
InChIKeyUDTRHEIUIXONEB-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.84
Rot. Bonds6

About 4-[[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]methyl]benzoic acid

4-[[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]methyl]benzoic acid (PubChem CID 122030648) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 4-[[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]methyl]benzoic acid
PubChem CID122030648
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name4-[[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]methyl]benzoic acid
SMILESCC1CC(C)CN(CC(C)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H28N2O2/c1-13-8-14(2)11-20(10-13)12-15(3)19-9-16-4-6-17(7-5-16)18(21)22/h4-7,13-15,19H,8-12H2,1-3H3,(H,21,22)
InChIKeyUDTRHEIUIXONEB-UHFFFAOYSA-N
XLogP2.84
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]methyl]benzoic acid?
The IUPAC name of 4-[[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]methyl]benzoic acid (CID 122030648) is 4-[[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]methyl]benzoic acid is CC1CC(C)CN(CC(C)NCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]methyl]benzoic acid?
The InChIKey is UDTRHEIUIXONEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13-8-14(2)11-20(10-13)12-15(3)19-9-16-4-6-17(7-5-16)18(21)22/h4-7,13-15,19H,8-12H2,1-3H3,(H,21,22).
What are the key properties of 4-[[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]methyl]benzoic acid?
4-[[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]methyl]benzoic acid has a molecular weight of 304.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]methyl]benzoic acid is sourced from PubChem (CID 122030648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).