acetic acid;(3-ethylmorpholin-4-yl)-[4-(3-piperazin-1-ylphenyl)phenyl]methanone

C25H33N3O4 — CID 154907133

IUPACacetic acid;(3-ethylmorpholin-4-yl)-[4-(3-piperazin-1-ylphenyl)phenyl]methanone
SMILESCC(=O)O.CCC1COCCN1C(=O)c1ccc(-c2cccc(N3CCNCC3)c2)cc1
InChIInChI=1S/C23H29N3O2.C2H4O2/c1-2-21-17-28-15-14-26(21)23(27)19-8-6-18(7-9-19)20-4-3-5-22(16-20)25-12-10-24-11-13-25;1-2(3)4/h3-9,16,21,24H,2,10-15,17H2,1H3;1H3,(H,3,4)
InChIKeyQZOXYJVLSMRDEL-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.11
Rot. Bonds4

About acetic acid;(3-ethylmorpholin-4-yl)-[4-(3-piperazin-1-ylphenyl)phenyl]methanone

acetic acid;(3-ethylmorpholin-4-yl)-[4-(3-piperazin-1-ylphenyl)phenyl]methanone (PubChem CID 154907133) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is acetic acid;(3-ethylmorpholin-4-yl)-[4-(3-piperazin-1-ylphenyl)phenyl]methanone.

Molecular Properties

Compound Nameacetic acid;(3-ethylmorpholin-4-yl)-[4-(3-piperazin-1-ylphenyl)phenyl]methanone
PubChem CID154907133
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nameacetic acid;(3-ethylmorpholin-4-yl)-[4-(3-piperazin-1-ylphenyl)phenyl]methanone
SMILESCC(=O)O.CCC1COCCN1C(=O)c1ccc(-c2cccc(N3CCNCC3)c2)cc1
InChIInChI=1S/C23H29N3O2.C2H4O2/c1-2-21-17-28-15-14-26(21)23(27)19-8-6-18(7-9-19)20-4-3-5-22(16-20)25-12-10-24-11-13-25;1-2(3)4/h3-9,16,21,24H,2,10-15,17H2,1H3;1H3,(H,3,4)
InChIKeyQZOXYJVLSMRDEL-UHFFFAOYSA-N
XLogP3.11
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(3-ethylmorpholin-4-yl)-[4-(3-piperazin-1-ylphenyl)phenyl]methanone?
The IUPAC name of acetic acid;(3-ethylmorpholin-4-yl)-[4-(3-piperazin-1-ylphenyl)phenyl]methanone (CID 154907133) is acetic acid;(3-ethylmorpholin-4-yl)-[4-(3-piperazin-1-ylphenyl)phenyl]methanone.
What is the SMILES notation for acetic acid;(3-ethylmorpholin-4-yl)-[4-(3-piperazin-1-ylphenyl)phenyl]methanone?
The canonical SMILES for acetic acid;(3-ethylmorpholin-4-yl)-[4-(3-piperazin-1-ylphenyl)phenyl]methanone is CC(=O)O.CCC1COCCN1C(=O)c1ccc(-c2cccc(N3CCNCC3)c2)cc1.
What is the InChIKey of acetic acid;(3-ethylmorpholin-4-yl)-[4-(3-piperazin-1-ylphenyl)phenyl]methanone?
The InChIKey is QZOXYJVLSMRDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2.C2H4O2/c1-2-21-17-28-15-14-26(21)23(27)19-8-6-18(7-9-19)20-4-3-5-22(16-20)25-12-10-24-11-13-25;1-2(3)4/h3-9,16,21,24H,2,10-15,17H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;(3-ethylmorpholin-4-yl)-[4-(3-piperazin-1-ylphenyl)phenyl]methanone?
acetic acid;(3-ethylmorpholin-4-yl)-[4-(3-piperazin-1-ylphenyl)phenyl]methanone has a molecular weight of 439.56 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3-ethylmorpholin-4-yl)-[4-(3-piperazin-1-ylphenyl)phenyl]methanone is sourced from PubChem (CID 154907133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).