4-[3-butyl-4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1H-quinolin-2-one

C24H25Cl2N3O2 — CID 167441155

IUPAC4-[3-butyl-4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1H-quinolin-2-one
SMILESCCCCC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)CCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H25Cl2N3O2/c1-2-3-6-17-15-28(11-12-29(17)16-9-10-20(25)21(26)13-16)24(31)19-14-23(30)27-22-8-5-4-7-18(19)22/h4-5,7-10,13-14,17H,2-3,6,11-12,15H2,1H3,(H,27,30)
InChIKeyPLMUGCTZSOPDRS-UHFFFAOYSA-N
MW458.39 g/mol
LogP5.36
Rot. Bonds5

About 4-[3-butyl-4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1H-quinolin-2-one

4-[3-butyl-4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1H-quinolin-2-one (PubChem CID 167441155) has the molecular formula C24H25Cl2N3O2 and a molecular weight of 458.39 g/mol. Its IUPAC name is 4-[3-butyl-4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[3-butyl-4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1H-quinolin-2-one
PubChem CID167441155
Molecular FormulaC24H25Cl2N3O2
Molecular Weight458.39 g/mol
Exact Mass457.13
IUPAC Name4-[3-butyl-4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1H-quinolin-2-one
SMILESCCCCC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)CCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H25Cl2N3O2/c1-2-3-6-17-15-28(11-12-29(17)16-9-10-20(25)21(26)13-16)24(31)19-14-23(30)27-22-8-5-4-7-18(19)22/h4-5,7-10,13-14,17H,2-3,6,11-12,15H2,1H3,(H,27,30)
InChIKeyPLMUGCTZSOPDRS-UHFFFAOYSA-N
XLogP5.36
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-butyl-4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1H-quinolin-2-one?
The IUPAC name of 4-[3-butyl-4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1H-quinolin-2-one (CID 167441155) is 4-[3-butyl-4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[3-butyl-4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[3-butyl-4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1H-quinolin-2-one is CCCCC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)CCN1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[3-butyl-4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1H-quinolin-2-one?
The InChIKey is PLMUGCTZSOPDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O2/c1-2-3-6-17-15-28(11-12-29(17)16-9-10-20(25)21(26)13-16)24(31)19-14-23(30)27-22-8-5-4-7-18(19)22/h4-5,7-10,13-14,17H,2-3,6,11-12,15H2,1H3,(H,27,30).
What are the key properties of 4-[3-butyl-4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1H-quinolin-2-one?
4-[3-butyl-4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1H-quinolin-2-one has a molecular weight of 458.39 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-butyl-4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1H-quinolin-2-one is sourced from PubChem (CID 167441155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).