4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid

C21H26N2O2 — CID 122029492

IUPAC4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid
SMILESCC1CCCCN1Cc1ccc(NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H26N2O2/c1-16-4-2-3-13-23(16)15-18-7-11-20(12-8-18)22-14-17-5-9-19(10-6-17)21(24)25/h5-12,16,22H,2-4,13-15H2,1H3,(H,24,25)
InChIKeyJYBLBWPJOGZAHD-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.37
Rot. Bonds6

About 4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid

4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid (PubChem CID 122029492) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid
PubChem CID122029492
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid
SMILESCC1CCCCN1Cc1ccc(NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H26N2O2/c1-16-4-2-3-13-23(16)15-18-7-11-20(12-8-18)22-14-17-5-9-19(10-6-17)21(24)25/h5-12,16,22H,2-4,13-15H2,1H3,(H,24,25)
InChIKeyJYBLBWPJOGZAHD-UHFFFAOYSA-N
XLogP4.37
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid
CID 122033520
3-[[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]methyl]benzoic acid
CID 122030312
4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid
CID 122030315
(2S)-2-amino-3,3-dimethyl-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]butanamide
CID 119844945
2-methyl-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]propanamide
CID 47288928
4-[[4-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-1-yl]methyl]benzoic acid
CID 122029347
2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 86990672
methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
CID 54882617
N,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873876
1-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 86990673
4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid
CID 115312935
1-[(4-iodophenyl)methyl]-2-methylpiperidine
CID 65477935

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid (CID 122029492) is 4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid is CC1CCCCN1Cc1ccc(NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid?
The InChIKey is JYBLBWPJOGZAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-16-4-2-3-13-23(16)15-18-7-11-20(12-8-18)22-14-17-5-9-19(10-6-17)21(24)25/h5-12,16,22H,2-4,13-15H2,1H3,(H,24,25).
What are the key properties of 4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid?
4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid has a molecular weight of 338.45 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid is sourced from PubChem (CID 122029492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).