7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C25H33N3O2 — CID 10811378

IUPAC7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1cccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1C
InChIInChI=1S/C25H33N3O2/c1-19-6-5-7-24(20(19)2)28-15-13-27(14-16-28)12-3-4-17-30-22-10-8-21-9-11-25(29)26-23(21)18-22/h5-8,10,18H,3-4,9,11-17H2,1-2H3,(H,26,29)
InChIKeyROIODKFPKIFWND-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.17
Rot. Bonds7

About 7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 10811378) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID10811378
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1cccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1C
InChIInChI=1S/C25H33N3O2/c1-19-6-5-7-24(20(19)2)28-15-13-27(14-16-28)12-3-4-17-30-22-10-8-21-9-11-25(29)26-23(21)18-22/h5-8,10,18H,3-4,9,11-17H2,1-2H3,(H,26,29)
InChIKeyROIODKFPKIFWND-UHFFFAOYSA-N
XLogP4.17
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 10811378) is 7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is Cc1cccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1C.
What is the InChIKey of 7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is ROIODKFPKIFWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-19-6-5-7-24(20(19)2)28-15-13-27(14-16-28)12-3-4-17-30-22-10-8-21-9-11-25(29)26-23(21)18-22/h5-8,10,18H,3-4,9,11-17H2,1-2H3,(H,26,29).
What are the key properties of 7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 407.56 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 10811378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).