4-[bromo-[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methylidene]piperidine-1-carboxylic acid

C17H21BrN2O4 — CID 66697176

IUPAC4-[bromo-[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methylidene]piperidine-1-carboxylic acid
SMILESCN(CCO)C(=O)c1ccc(C(Br)=C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C17H21BrN2O4/c1-19(10-11-21)16(22)14-4-2-12(3-5-14)15(18)13-6-8-20(9-7-13)17(23)24/h2-5,21H,6-11H2,1H3,(H,23,24)
InChIKeyKFSFAFJRHFFWOZ-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.63
Rot. Bonds4

About 4-[bromo-[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methylidene]piperidine-1-carboxylic acid

4-[bromo-[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methylidene]piperidine-1-carboxylic acid (PubChem CID 66697176) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is 4-[bromo-[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methylidene]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[bromo-[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methylidene]piperidine-1-carboxylic acid
PubChem CID66697176
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Name4-[bromo-[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methylidene]piperidine-1-carboxylic acid
SMILESCN(CCO)C(=O)c1ccc(C(Br)=C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C17H21BrN2O4/c1-19(10-11-21)16(22)14-4-2-12(3-5-14)15(18)13-6-8-20(9-7-13)17(23)24/h2-5,21H,6-11H2,1H3,(H,23,24)
InChIKeyKFSFAFJRHFFWOZ-UHFFFAOYSA-N
XLogP2.63
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[bromo-[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methylidene]piperidine-1-carboxylic acid?
The IUPAC name of 4-[bromo-[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methylidene]piperidine-1-carboxylic acid (CID 66697176) is 4-[bromo-[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methylidene]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[bromo-[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methylidene]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[bromo-[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methylidene]piperidine-1-carboxylic acid is CN(CCO)C(=O)c1ccc(C(Br)=C2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[bromo-[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methylidene]piperidine-1-carboxylic acid?
The InChIKey is KFSFAFJRHFFWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-19(10-11-21)16(22)14-4-2-12(3-5-14)15(18)13-6-8-20(9-7-13)17(23)24/h2-5,21H,6-11H2,1H3,(H,23,24).
What are the key properties of 4-[bromo-[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methylidene]piperidine-1-carboxylic acid?
4-[bromo-[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methylidene]piperidine-1-carboxylic acid has a molecular weight of 397.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methylidene]piperidine-1-carboxylic acid is sourced from PubChem (CID 66697176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).