2-piperidin-1-ium-1-ylethyl N-(3-chloro-4-methylphenyl)carbamate chloride

C15H22Cl2N2O2 — CID 30017

IUPAC2-piperidin-1-ium-1-ylethyl N-(3-chloro-4-methylphenyl)carbamate chloride
SMILESCc1ccc(NC(=O)OCC[NH+]2CCCCC2)cc1Cl.[Cl-]
InChIInChI=1S/C15H21ClN2O2.ClH/c1-12-5-6-13(11-14(12)16)17-15(19)20-10-9-18-7-3-2-4-8-18;/h5-6,11H,2-4,7-10H2,1H3,(H,17,19);1H
InChIKeyLMQOWJRVRFPYHA-UHFFFAOYSA-N
MW333.26 g/mol
LogP-0.73
Rot. Bonds4

About 2-piperidin-1-ium-1-ylethyl N-(3-chloro-4-methylphenyl)carbamate chloride

2-piperidin-1-ium-1-ylethyl N-(3-chloro-4-methylphenyl)carbamate chloride (PubChem CID 30017) has the molecular formula C15H22Cl2N2O2 and a molecular weight of 333.26 g/mol. Its IUPAC name is 2-piperidin-1-ium-1-ylethyl N-(3-chloro-4-methylphenyl)carbamate chloride.

Molecular Properties

Compound Name2-piperidin-1-ium-1-ylethyl N-(3-chloro-4-methylphenyl)carbamate chloride
PubChem CID30017
Molecular FormulaC15H22Cl2N2O2
Molecular Weight333.26 g/mol
Exact Mass332.11
IUPAC Name2-piperidin-1-ium-1-ylethyl N-(3-chloro-4-methylphenyl)carbamate chloride
SMILESCc1ccc(NC(=O)OCC[NH+]2CCCCC2)cc1Cl.[Cl-]
InChIInChI=1S/C15H21ClN2O2.ClH/c1-12-5-6-13(11-14(12)16)17-15(19)20-10-9-18-7-3-2-4-8-18;/h5-6,11H,2-4,7-10H2,1H3,(H,17,19);1H
InChIKeyLMQOWJRVRFPYHA-UHFFFAOYSA-N
XLogP-0.73
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-1-ylethyl N-(3-chloro-4-methylphenyl)carbamate chloride?
The IUPAC name of 2-piperidin-1-ium-1-ylethyl N-(3-chloro-4-methylphenyl)carbamate chloride (CID 30017) is 2-piperidin-1-ium-1-ylethyl N-(3-chloro-4-methylphenyl)carbamate chloride.
What is the SMILES notation for 2-piperidin-1-ium-1-ylethyl N-(3-chloro-4-methylphenyl)carbamate chloride?
The canonical SMILES for 2-piperidin-1-ium-1-ylethyl N-(3-chloro-4-methylphenyl)carbamate chloride is Cc1ccc(NC(=O)OCC[NH+]2CCCCC2)cc1Cl.[Cl-].
What is the InChIKey of 2-piperidin-1-ium-1-ylethyl N-(3-chloro-4-methylphenyl)carbamate chloride?
The InChIKey is LMQOWJRVRFPYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2.ClH/c1-12-5-6-13(11-14(12)16)17-15(19)20-10-9-18-7-3-2-4-8-18;/h5-6,11H,2-4,7-10H2,1H3,(H,17,19);1H.
What are the key properties of 2-piperidin-1-ium-1-ylethyl N-(3-chloro-4-methylphenyl)carbamate chloride?
2-piperidin-1-ium-1-ylethyl N-(3-chloro-4-methylphenyl)carbamate chloride has a molecular weight of 333.26 g/mol, XLogP of -0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-1-ylethyl N-(3-chloro-4-methylphenyl)carbamate chloride is sourced from PubChem (CID 30017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).