2-ethyl-1-[1-(2-morpholin-4-ium-4-ylethyl)pyrrol-2-yl]butan-1-one chloride

C16H27ClN2O2 — CID 26674

IUPAC2-ethyl-1-[1-(2-morpholin-4-ium-4-ylethyl)pyrrol-2-yl]butan-1-one chloride
SMILESCCC(CC)C(=O)c1cccn1CC[NH+]1CCOCC1.[Cl-]
InChIInChI=1S/C16H26N2O2.ClH/c1-3-14(4-2)16(19)15-6-5-7-18(15)9-8-17-10-12-20-13-11-17;/h5-7,14H,3-4,8-13H2,1-2H3;1H
InChIKeyMWEJFGMIYCJLTF-UHFFFAOYSA-N
MW314.86 g/mol
LogP-1.97
Rot. Bonds7

About 2-ethyl-1-[1-(2-morpholin-4-ium-4-ylethyl)pyrrol-2-yl]butan-1-one chloride

2-ethyl-1-[1-(2-morpholin-4-ium-4-ylethyl)pyrrol-2-yl]butan-1-one chloride (PubChem CID 26674) has the molecular formula C16H27ClN2O2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 2-ethyl-1-[1-(2-morpholin-4-ium-4-ylethyl)pyrrol-2-yl]butan-1-one chloride.

Molecular Properties

Compound Name2-ethyl-1-[1-(2-morpholin-4-ium-4-ylethyl)pyrrol-2-yl]butan-1-one chloride
PubChem CID26674
Molecular FormulaC16H27ClN2O2
Molecular Weight314.86 g/mol
Exact Mass314.18
IUPAC Name2-ethyl-1-[1-(2-morpholin-4-ium-4-ylethyl)pyrrol-2-yl]butan-1-one chloride
SMILESCCC(CC)C(=O)c1cccn1CC[NH+]1CCOCC1.[Cl-]
InChIInChI=1S/C16H26N2O2.ClH/c1-3-14(4-2)16(19)15-6-5-7-18(15)9-8-17-10-12-20-13-11-17;/h5-7,14H,3-4,8-13H2,1-2H3;1H
InChIKeyMWEJFGMIYCJLTF-UHFFFAOYSA-N
XLogP-1.97
TPSA35.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[1-(2-morpholin-4-ium-4-ylethyl)pyrrol-2-yl]butan-1-one chloride?
The IUPAC name of 2-ethyl-1-[1-(2-morpholin-4-ium-4-ylethyl)pyrrol-2-yl]butan-1-one chloride (CID 26674) is 2-ethyl-1-[1-(2-morpholin-4-ium-4-ylethyl)pyrrol-2-yl]butan-1-one chloride.
What is the SMILES notation for 2-ethyl-1-[1-(2-morpholin-4-ium-4-ylethyl)pyrrol-2-yl]butan-1-one chloride?
The canonical SMILES for 2-ethyl-1-[1-(2-morpholin-4-ium-4-ylethyl)pyrrol-2-yl]butan-1-one chloride is CCC(CC)C(=O)c1cccn1CC[NH+]1CCOCC1.[Cl-].
What is the InChIKey of 2-ethyl-1-[1-(2-morpholin-4-ium-4-ylethyl)pyrrol-2-yl]butan-1-one chloride?
The InChIKey is MWEJFGMIYCJLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2.ClH/c1-3-14(4-2)16(19)15-6-5-7-18(15)9-8-17-10-12-20-13-11-17;/h5-7,14H,3-4,8-13H2,1-2H3;1H.
What are the key properties of 2-ethyl-1-[1-(2-morpholin-4-ium-4-ylethyl)pyrrol-2-yl]butan-1-one chloride?
2-ethyl-1-[1-(2-morpholin-4-ium-4-ylethyl)pyrrol-2-yl]butan-1-one chloride has a molecular weight of 314.86 g/mol, XLogP of -1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[1-(2-morpholin-4-ium-4-ylethyl)pyrrol-2-yl]butan-1-one chloride is sourced from PubChem (CID 26674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).