2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid

C18H24N2O3 — CID 135357731

IUPAC2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid
SMILESC#Cc1ccc(CN(CCO)CC2CCCCN2C(=O)O)cc1
InChIInChI=1S/C18H24N2O3/c1-2-15-6-8-16(9-7-15)13-19(11-12-21)14-17-5-3-4-10-20(17)18(22)23/h1,6-9,17,21H,3-5,10-14H2,(H,22,23)
InChIKeyWODAWMGUFVJTFU-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.99
Rot. Bonds6

About 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid

2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid (PubChem CID 135357731) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid
PubChem CID135357731
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid
SMILESC#Cc1ccc(CN(CCO)CC2CCCCN2C(=O)O)cc1
InChIInChI=1S/C18H24N2O3/c1-2-15-6-8-16(9-7-15)13-19(11-12-21)14-17-5-3-4-10-20(17)18(22)23/h1,6-9,17,21H,3-5,10-14H2,(H,22,23)
InChIKeyWODAWMGUFVJTFU-UHFFFAOYSA-N
XLogP1.99
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[benzyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid
CID 175063335
2-[[1-[(1,1-dihydroxy-1-benzothiophen-2-yl)methylcarbamoyl]piperidin-2-yl]methyl-[(4-ethynylphenyl)methyl]amino]ethyl hydrogen carbonate
CID 135357455
benzyl (2R)-2-[[ethyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 96552293
2-(benzylamino)-1-phenylethanol;2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-1-carboxylic acid
CID 135357861
N-[1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide;prop-2-enyl 2-[[2-[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxycarbonyloxyethyl-[(4-ethynylphenyl)methyl]amino]methyl]piperidine-1-carboxylate;prop-2-enyl 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 160571128
4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid
CID 106617921
2-[(4-carbamoylphenyl)methyl]piperidine-1-carboxylic acid;hydrochloride
CID 141153297
2-[2-[[benzyl(ethyl)amino]methyl]piperidin-1-yl]ethanol
CID 66566955
2-(2-chloroethyl)piperidine-1-carboxylic acid
CID 53441587
2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid
CID 96552254
benzyl 2-[[2-hydroxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564283
2-[(4-cyanophenyl)methoxy]piperidine-1-carboxylic acid
CID 68790675

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid (CID 135357731) is 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid is C#Cc1ccc(CN(CCO)CC2CCCCN2C(=O)O)cc1.
What is the InChIKey of 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is WODAWMGUFVJTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-2-15-6-8-16(9-7-15)13-19(11-12-21)14-17-5-3-4-10-20(17)18(22)23/h1,6-9,17,21H,3-5,10-14H2,(H,22,23).
What are the key properties of 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid?
2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-ethynylphenyl)methyl-(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 135357731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).