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

C24H30ClN3O2 — CID 10598609

IUPAC7-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)cc1Cl
InChIInChI=1S/C24H30ClN3O2/c1-18-4-7-20(16-22(18)25)28-13-11-27(12-14-28)10-2-3-15-30-21-8-5-19-6-9-24(29)26-23(19)17-21/h4-5,7-8,16-17H,2-3,6,9-15H2,1H3,(H,26,29)
InChIKeyNWGCCBKWIHXOMI-UHFFFAOYSA-N
MW427.98 g/mol
LogP4.51
Rot. Bonds7

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

7-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 10598609) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 7-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID10598609
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name7-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)cc1Cl
InChIInChI=1S/C24H30ClN3O2/c1-18-4-7-20(16-22(18)25)28-13-11-27(12-14-28)10-2-3-15-30-21-8-5-19-6-9-24(29)26-23(19)17-21/h4-5,7-8,16-17H,2-3,6,9-15H2,1H3,(H,26,29)
InChIKeyNWGCCBKWIHXOMI-UHFFFAOYSA-N
XLogP4.51
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.51
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-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 10598609) is 7-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is Cc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)cc1Cl.
What is the InChIKey of 7-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is NWGCCBKWIHXOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-18-4-7-20(16-22(18)25)28-13-11-27(12-14-28)10-2-3-15-30-21-8-5-19-6-9-24(29)26-23(19)17-21/h4-5,7-8,16-17H,2-3,6,9-15H2,1H3,(H,26,29).
What are the key properties of 7-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 427.98 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 10598609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).