1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-phenylbutane-1,4-dione

C20H28N3O4+ — CID 9118271

IUPAC1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CC[NH+](CC(=O)N2CCOCC2)CC1)c1ccccc1
InChIInChI=1S/C20H27N3O4/c24-18(17-4-2-1-3-5-17)6-7-19(25)22-10-8-21(9-11-22)16-20(26)23-12-14-27-15-13-23/h1-5H,6-16H2/p+1
InChIKeyMHEKRMIKKNDZJW-UHFFFAOYSA-O
MW374.46 g/mol
LogP-0.76
Rot. Bonds6

About 1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-phenylbutane-1,4-dione

1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 9118271) has the molecular formula C20H28N3O4+ and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-phenylbutane-1,4-dione
PubChem CID9118271
Molecular FormulaC20H28N3O4+
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CC[NH+](CC(=O)N2CCOCC2)CC1)c1ccccc1
InChIInChI=1S/C20H27N3O4/c24-18(17-4-2-1-3-5-17)6-7-19(25)22-10-8-21(9-11-22)16-20(26)23-12-14-27-15-13-23/h1-5H,6-16H2/p+1
InChIKeyMHEKRMIKKNDZJW-UHFFFAOYSA-O
XLogP-0.76
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-phenylbutane-1,4-dione with MolForge

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Related Compounds

2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-1-morpholin-4-ylethanone
CID 8690719
4-(4-oxo-4-phenylbutanoyl)morpholine-2-carboxylic acid
CID 119239623
1-morpholin-4-yl-3-phenylpropan-1-one
CID 532825
1-(4-chlorophenyl)-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]butane-1,4-dione
CID 55496271
1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)butane-1,4-dione
CID 91004491
4-morpholin-4-yl-4-oxo-N-phenylbutanamide
CID 9341047
1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-ium-1-yl]-1-morpholin-4-ylethanone
CID 9114278
2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-ylethanone
CID 8892920
1-(5-methylthiophen-2-yl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butane-1,4-dione
CID 9117256
2-(4-morpholin-4-ylphenyl)-1-phenylethanone
CID 22052973
1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 55470357

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-phenylbutane-1,4-dione (CID 9118271) is 1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-phenylbutane-1,4-dione is O=C(CCC(=O)N1CC[NH+](CC(=O)N2CCOCC2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is MHEKRMIKKNDZJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N3O4/c24-18(17-4-2-1-3-5-17)6-7-19(25)22-10-8-21(9-11-22)16-20(26)23-12-14-27-15-13-23/h1-5H,6-16H2/p+1.
What are the key properties of 1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-phenylbutane-1,4-dione?
1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 374.46 g/mol, XLogP of -0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 9118271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).