N'-(4-chlorophenyl)-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]oxamide

C22H25ClN4O3 — CID 4020692

IUPACN'-(4-chlorophenyl)-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]oxamide
SMILESCc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H25ClN4O3/c1-16-2-4-17(5-3-16)22(30)27-14-12-26(13-15-27)11-10-24-20(28)21(29)25-19-8-6-18(23)7-9-19/h2-9H,10-15H2,1H3,(H,24,28)(H,25,29)
InChIKeyQDBAWVKMTBSGBZ-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.16
Rot. Bonds5

About N'-(4-chlorophenyl)-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]oxamide

N'-(4-chlorophenyl)-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]oxamide (PubChem CID 4020692) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is N'-(4-chlorophenyl)-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-chlorophenyl)-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]oxamide
PubChem CID4020692
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC NameN'-(4-chlorophenyl)-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]oxamide
SMILESCc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H25ClN4O3/c1-16-2-4-17(5-3-16)22(30)27-14-12-26(13-15-27)11-10-24-20(28)21(29)25-19-8-6-18(23)7-9-19/h2-9H,10-15H2,1H3,(H,24,28)(H,25,29)
InChIKeyQDBAWVKMTBSGBZ-UHFFFAOYSA-N
XLogP2.16
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorophenyl)-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-(4-chlorophenyl)-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]oxamide (CID 4020692) is N'-(4-chlorophenyl)-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-(4-chlorophenyl)-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-(4-chlorophenyl)-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]oxamide is Cc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of N'-(4-chlorophenyl)-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]oxamide?
The InChIKey is QDBAWVKMTBSGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-16-2-4-17(5-3-16)22(30)27-14-12-26(13-15-27)11-10-24-20(28)21(29)25-19-8-6-18(23)7-9-19/h2-9H,10-15H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N'-(4-chlorophenyl)-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]oxamide?
N'-(4-chlorophenyl)-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]oxamide has a molecular weight of 428.92 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorophenyl)-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 4020692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).