2-(3-methyl-2-phenylmorpholin-4-ium-4-yl)ethyl 2-phenylbutanoate chloride

C23H30ClNO3 — CID 22982

IUPAC2-(3-methyl-2-phenylmorpholin-4-ium-4-yl)ethyl 2-phenylbutanoate chloride
SMILESCCC(C(=O)OCC[NH+]1CCOC(c2ccccc2)C1C)c1ccccc1.[Cl-]
InChIInChI=1S/C23H29NO3.ClH/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20;/h4-13,18,21-22H,3,14-17H2,1-2H3;1H
InChIKeyQYNMGTGFHCYFIE-UHFFFAOYSA-N
MW403.95 g/mol
LogP-0.23
Rot. Bonds7

About 2-(3-methyl-2-phenylmorpholin-4-ium-4-yl)ethyl 2-phenylbutanoate chloride

2-(3-methyl-2-phenylmorpholin-4-ium-4-yl)ethyl 2-phenylbutanoate chloride (PubChem CID 22982) has the molecular formula C23H30ClNO3 and a molecular weight of 403.95 g/mol. Its IUPAC name is 2-(3-methyl-2-phenylmorpholin-4-ium-4-yl)ethyl 2-phenylbutanoate chloride.

Molecular Properties

Compound Name2-(3-methyl-2-phenylmorpholin-4-ium-4-yl)ethyl 2-phenylbutanoate chloride
PubChem CID22982
Molecular FormulaC23H30ClNO3
Molecular Weight403.95 g/mol
Exact Mass403.19
IUPAC Name2-(3-methyl-2-phenylmorpholin-4-ium-4-yl)ethyl 2-phenylbutanoate chloride
SMILESCCC(C(=O)OCC[NH+]1CCOC(c2ccccc2)C1C)c1ccccc1.[Cl-]
InChIInChI=1S/C23H29NO3.ClH/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20;/h4-13,18,21-22H,3,14-17H2,1-2H3;1H
InChIKeyQYNMGTGFHCYFIE-UHFFFAOYSA-N
XLogP-0.23
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-phenylmorpholin-4-ium-4-yl)ethyl 2-phenylbutanoate chloride?
The IUPAC name of 2-(3-methyl-2-phenylmorpholin-4-ium-4-yl)ethyl 2-phenylbutanoate chloride (CID 22982) is 2-(3-methyl-2-phenylmorpholin-4-ium-4-yl)ethyl 2-phenylbutanoate chloride.
What is the SMILES notation for 2-(3-methyl-2-phenylmorpholin-4-ium-4-yl)ethyl 2-phenylbutanoate chloride?
The canonical SMILES for 2-(3-methyl-2-phenylmorpholin-4-ium-4-yl)ethyl 2-phenylbutanoate chloride is CCC(C(=O)OCC[NH+]1CCOC(c2ccccc2)C1C)c1ccccc1.[Cl-].
What is the InChIKey of 2-(3-methyl-2-phenylmorpholin-4-ium-4-yl)ethyl 2-phenylbutanoate chloride?
The InChIKey is QYNMGTGFHCYFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3.ClH/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20;/h4-13,18,21-22H,3,14-17H2,1-2H3;1H.
What are the key properties of 2-(3-methyl-2-phenylmorpholin-4-ium-4-yl)ethyl 2-phenylbutanoate chloride?
2-(3-methyl-2-phenylmorpholin-4-ium-4-yl)ethyl 2-phenylbutanoate chloride has a molecular weight of 403.95 g/mol, XLogP of -0.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-phenylmorpholin-4-ium-4-yl)ethyl 2-phenylbutanoate chloride is sourced from PubChem (CID 22982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).