4-(3-bromoquinoline-6-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide

C22H20BrClN4O2 — CID 166336613

IUPAC4-(3-bromoquinoline-6-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(=O)c3ccc4ncc(Br)cc4c3)CC2)cc1Cl
InChIInChI=1S/C22H20BrClN4O2/c1-14-2-4-18(12-19(14)24)26-22(30)28-8-6-27(7-9-28)21(29)15-3-5-20-16(10-15)11-17(23)13-25-20/h2-5,10-13H,6-9H2,1H3,(H,26,30)
InChIKeyVFQZESAOCMGJCO-UHFFFAOYSA-N
MW487.79 g/mol
LogP4.95
Rot. Bonds2

About 4-(3-bromoquinoline-6-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide

4-(3-bromoquinoline-6-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide (PubChem CID 166336613) has the molecular formula C22H20BrClN4O2 and a molecular weight of 487.79 g/mol. Its IUPAC name is 4-(3-bromoquinoline-6-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-bromoquinoline-6-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
PubChem CID166336613
Molecular FormulaC22H20BrClN4O2
Molecular Weight487.79 g/mol
Exact Mass486.05
IUPAC Name4-(3-bromoquinoline-6-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(=O)c3ccc4ncc(Br)cc4c3)CC2)cc1Cl
InChIInChI=1S/C22H20BrClN4O2/c1-14-2-4-18(12-19(14)24)26-22(30)28-8-6-27(7-9-28)21(29)15-3-5-20-16(10-15)11-17(23)13-25-20/h2-5,10-13H,6-9H2,1H3,(H,26,30)
InChIKeyVFQZESAOCMGJCO-UHFFFAOYSA-N
XLogP4.95
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.79
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide
CID 60557574
N-(3-chloro-4-methylphenyl)-4-(2-methylquinoline-4-carbonyl)piperazine-1-carboxamide
CID 60557510
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
N-(4-chlorophenyl)-4-(3-fluoro-4-methylbenzoyl)piperazine-1-carboxamide
CID 47049586
N-(3-chloro-4-methylphenyl)-4-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carboxamide
CID 55971238
N-(3-chloro-4-methylphenyl)-4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazine-1-carboxamide
CID 55969588
N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 2476720
4-(benzo[f]quinoline-5-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 55970481
3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide
CID 109056704
N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56699154
N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921239
N-(3-chloro-4-methylphenyl)-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 80703460

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoquinoline-6-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(3-bromoquinoline-6-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide (CID 166336613) is 4-(3-bromoquinoline-6-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-bromoquinoline-6-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3-bromoquinoline-6-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(C(=O)c3ccc4ncc(Br)cc4c3)CC2)cc1Cl.
What is the InChIKey of 4-(3-bromoquinoline-6-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is VFQZESAOCMGJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN4O2/c1-14-2-4-18(12-19(14)24)26-22(30)28-8-6-27(7-9-28)21(29)15-3-5-20-16(10-15)11-17(23)13-25-20/h2-5,10-13H,6-9H2,1H3,(H,26,30).
What are the key properties of 4-(3-bromoquinoline-6-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
4-(3-bromoquinoline-6-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 487.79 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoquinoline-6-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 166336613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).