4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid

C22H26N2O4 — CID 122020119

IUPAC4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCCC(CO)(Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H26N2O4/c25-16-22(13-17-5-2-1-3-6-17)11-4-12-24(15-22)21(28)23-14-18-7-9-19(10-8-18)20(26)27/h1-3,5-10,25H,4,11-16H2,(H,23,28)(H,26,27)
InChIKeyWUAVHLIPGFJUCK-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.91
Rot. Bonds6

About 4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid

4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122020119) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122020119
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCCC(CO)(Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H26N2O4/c25-16-22(13-17-5-2-1-3-6-17)11-4-12-24(15-22)21(28)23-14-18-7-9-19(10-8-18)20(26)27/h1-3,5-10,25H,4,11-16H2,(H,23,28)(H,26,27)
InChIKeyWUAVHLIPGFJUCK-UHFFFAOYSA-N
XLogP2.91
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122022016
4-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034615
(3S)-3-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 97133998
1-N,3-N-dibenzyl-3-methylpiperidine-1,3-dicarboxamide
CID 53117404
(3R)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carboxamide
CID 97151417
4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019732
1-(benzylcarbamoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63138228
N-benzylazonane-1-carboxamide
CID 130689649
(3R)-N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 125435428
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
4-[[[1-(hydroxymethyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
CID 122020828
4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid
CID 122020140

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid (CID 122020119) is 4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)N2CCCC(CO)(Cc3ccccc3)C2)cc1.
What is the InChIKey of 4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is WUAVHLIPGFJUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c25-16-22(13-17-5-2-1-3-6-17)11-4-12-24(15-22)21(28)23-14-18-7-9-19(10-8-18)20(26)27/h1-3,5-10,25H,4,11-16H2,(H,23,28)(H,26,27).
What are the key properties of 4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 382.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).