2-benzyl-3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-3-oxopropanoic acid

C18H26N2O4 — CID 19391159

IUPAC2-benzyl-3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-3-oxopropanoic acid
SMILESCN(C)CC1CCN(C(=O)C(O)(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C18H26N2O4/c1-19(2)13-15-8-10-20(11-9-15)16(21)18(24,17(22)23)12-14-6-4-3-5-7-14/h3-7,15,24H,8-13H2,1-2H3,(H,22,23)
InChIKeyDGGJVRVBNDATCJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.85
Rot. Bonds6

About 2-benzyl-3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-3-oxopropanoic acid

2-benzyl-3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-3-oxopropanoic acid (PubChem CID 19391159) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-benzyl-3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-3-oxopropanoic acid
PubChem CID19391159
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-benzyl-3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-3-oxopropanoic acid
SMILESCN(C)CC1CCN(C(=O)C(O)(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C18H26N2O4/c1-19(2)13-15-8-10-20(11-9-15)16(21)18(24,17(22)23)12-14-6-4-3-5-7-14/h3-7,15,24H,8-13H2,1-2H3,(H,22,23)
InChIKeyDGGJVRVBNDATCJ-UHFFFAOYSA-N
XLogP0.85
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
CID 107026032
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 103429730
(3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119875254
1-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-hydroxy-3-phenylbutan-1-one
CID 110025380
N-benzyl-3-(4-benzylpiperidin-1-yl)-N,2,2-trimethyl-3-oxopropanamide
CID 108962285
2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid
CID 115462730
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone
CID 66567053
(2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 119947007
ethane;1-[4-[[methyl(1-phenylpropan-2-yl)amino]methyl]piperidin-1-yl]ethanone
CID 90770756
2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]-2-phenylpropan-1-one
CID 120595489
(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride
CID 119875257
(2,3-dihydroxyphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 114344142

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-3-oxopropanoic acid?
The IUPAC name of 2-benzyl-3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-3-oxopropanoic acid (CID 19391159) is 2-benzyl-3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-3-oxopropanoic acid.
What is the SMILES notation for 2-benzyl-3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-3-oxopropanoic acid?
The canonical SMILES for 2-benzyl-3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-3-oxopropanoic acid is CN(C)CC1CCN(C(=O)C(O)(Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of 2-benzyl-3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-3-oxopropanoic acid?
The InChIKey is DGGJVRVBNDATCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-19(2)13-15-8-10-20(11-9-15)16(21)18(24,17(22)23)12-14-6-4-3-5-7-14/h3-7,15,24H,8-13H2,1-2H3,(H,22,23).
What are the key properties of 2-benzyl-3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-3-oxopropanoic acid?
2-benzyl-3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-3-oxopropanoic acid has a molecular weight of 334.42 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-3-oxopropanoic acid is sourced from PubChem (CID 19391159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).