4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid

C17H26N2O2 — CID 114485446

IUPAC4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CN1CCC(CN(C)C)CC1
InChIInChI=1S/C17H26N2O2/c1-13-10-15(17(20)21)4-5-16(13)12-19-8-6-14(7-9-19)11-18(2)3/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,20,21)
InChIKeyFTXSSSMZYDSOLV-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.47
Rot. Bonds5

About 4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid

4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid (PubChem CID 114485446) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid
PubChem CID114485446
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CN1CCC(CN(C)C)CC1
InChIInChI=1S/C17H26N2O2/c1-13-10-15(17(20)21)4-5-16(13)12-19-8-6-14(7-9-19)11-18(2)3/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,20,21)
InChIKeyFTXSSSMZYDSOLV-UHFFFAOYSA-N
XLogP2.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid (CID 114485446) is 4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1CN1CCC(CN(C)C)CC1.
What is the InChIKey of 4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid?
The InChIKey is FTXSSSMZYDSOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13-10-15(17(20)21)4-5-16(13)12-19-8-6-14(7-9-19)11-18(2)3/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,20,21).
What are the key properties of 4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid?
4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid is sourced from PubChem (CID 114485446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).