2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate

C16H22N2O4 — CID 42181320

IUPAC2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate
SMILESNC(=O)C1CC[NH+](CCCOc2ccccc2C(=O)[O-])CC1
InChIInChI=1S/C16H22N2O4/c17-15(19)12-6-9-18(10-7-12)8-3-11-22-14-5-2-1-4-13(14)16(20)21/h1-2,4-5,12H,3,6-11H2,(H2,17,19)(H,20,21)
InChIKeyZRVNXPKFVGBMLH-UHFFFAOYSA-N
MW306.36 g/mol
LogP-1.40
Rot. Bonds7

About 2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate

2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate (PubChem CID 42181320) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate.

Molecular Properties

Compound Name2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate
PubChem CID42181320
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate
SMILESNC(=O)C1CC[NH+](CCCOc2ccccc2C(=O)[O-])CC1
InChIInChI=1S/C16H22N2O4/c17-15(19)12-6-9-18(10-7-12)8-3-11-22-14-5-2-1-4-13(14)16(20)21/h1-2,4-5,12H,3,6-11H2,(H2,17,19)(H,20,21)
InChIKeyZRVNXPKFVGBMLH-UHFFFAOYSA-N
XLogP-1.40
TPSA96.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate
CID 42228594
1-[2-(2-methylphenoxy)ethyl]piperidin-1-ium-4-carboxamide
CID 9442881
2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate
CID 42301740
zinc bis(2-butoxybenzoate)
CID 67242742
1-[3-(3,5-dimethylphenoxy)propyl]piperidin-1-ium-4-carboxamide
CID 9443317
2-[4-(oxan-2-yloxy)butoxy]benzoate
CID 22152020
magnesium bis(2-decoxybenzoate)
CID 70413847
2-(2-cyclopropyl-2-oxoethoxy)benzamide
CID 63913562
3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate
CID 42205453
1-[2-(2-phenoxyethoxy)benzoyl]piperidine-4-carboxamide
CID 31302453
2-dec-9-enoxybenzoate
CID 22354189
1-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]phenyl]ethanone
CID 7380245

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate?
The IUPAC name of 2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate (CID 42181320) is 2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate.
What is the SMILES notation for 2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate?
The canonical SMILES for 2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate is NC(=O)C1CC[NH+](CCCOc2ccccc2C(=O)[O-])CC1.
What is the InChIKey of 2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate?
The InChIKey is ZRVNXPKFVGBMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c17-15(19)12-6-9-18(10-7-12)8-3-11-22-14-5-2-1-4-13(14)16(20)21/h1-2,4-5,12H,3,6-11H2,(H2,17,19)(H,20,21).
What are the key properties of 2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate?
2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate has a molecular weight of 306.36 g/mol, XLogP of -1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate is sourced from PubChem (CID 42181320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).