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

C25H33N3O3 — CID 10502413

IUPAC7-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCCOc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIInChI=1S/C25H33N3O3/c1-2-30-24-8-4-3-7-23(24)28-16-14-27(15-17-28)13-5-6-18-31-21-11-9-20-10-12-25(29)26-22(20)19-21/h3-4,7-9,11,19H,2,5-6,10,12-18H2,1H3,(H,26,29)
InChIKeyLAUHOTTZDXINOP-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.95
Rot. Bonds9

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

7-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 10502413) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 7-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID10502413
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name7-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCCOc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIInChI=1S/C25H33N3O3/c1-2-30-24-8-4-3-7-23(24)28-16-14-27(15-17-28)13-5-6-18-31-21-11-9-20-10-12-25(29)26-22(20)19-21/h3-4,7-9,11,19H,2,5-6,10,12-18H2,1H3,(H,26,29)
InChIKeyLAUHOTTZDXINOP-UHFFFAOYSA-N
XLogP3.95
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Aripiprazole
CID 60795
N-[2-(7-{[(2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-6-oxopiperazin-2-yl]methoxy}-1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
CID 11330998
7-[4-(4-phenylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 12899503
(2R)-6-methoxy-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)chromane-2-carboxamide
CID 25067561
Ketopiperazine-based inhibitor, 11
CID 11204336
(6R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-6-({[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]oxy}methyl)piperazin-2-one
CID 11387864
2-(7-{[(2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-6-oxopiperazin-2-yl]methoxy}-1,2,3,4-tetrahydroquinolin-1-yl)ethyl propanoate
CID 11388049
Tetra-hydro-isoquinoline derivative 3
CID 137653313
N-[2-(7-{[(2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)piperazin-2-yl]methoxy}-1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
CID 11250413
Cyclohexanecarboxylic acid {2-[4-(2,3-dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl-]ethyl}-amide
CID 9799670
1-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 10340555
7-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butoxy)-3,4-dihydroquinolin-2(1H)-one
CID 10692886

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 10502413) is 7-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is CCOc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.
What is the InChIKey of 7-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is LAUHOTTZDXINOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-2-30-24-8-4-3-7-23(24)28-16-14-27(15-17-28)13-5-6-18-31-21-11-9-20-10-12-25(29)26-22(20)19-21/h3-4,7-9,11,19H,2,5-6,10,12-18H2,1H3,(H,26,29).
What are the key properties of 7-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 423.56 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 10502413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).