2-(4-benzhydrylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide

C26H26ClN3O2 — CID 44902567

IUPAC2-(4-benzhydrylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide
SMILESCc1c(Cl)cccc1NC(=O)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26ClN3O2/c1-19-22(27)13-8-14-23(19)28-25(31)26(32)30-17-15-29(16-18-30)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,24H,15-18H2,1H3,(H,28,31)
InChIKeyWDODYMWJDMOOCX-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.52
Rot. Bonds4

About 2-(4-benzhydrylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide

2-(4-benzhydrylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide (PubChem CID 44902567) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide
PubChem CID44902567
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide
SMILESCc1c(Cl)cccc1NC(=O)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26ClN3O2/c1-19-22(27)13-8-14-23(19)28-25(31)26(32)30-17-15-29(16-18-30)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,24H,15-18H2,1H3,(H,28,31)
InChIKeyWDODYMWJDMOOCX-UHFFFAOYSA-N
XLogP4.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide
CID 47335495
2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)-2-oxoacetamide
CID 108504732
2-(4-benzhydrylpiperazin-1-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 44902793
2-(4-benzhydrylpiperazin-1-yl)-N-(3-methylphenyl)-2-oxoacetamide
CID 44901949
N-(3-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902560
2-(4-benzhydrylpiperazin-1-yl)-N-(2,5-difluorophenyl)-2-oxoacetamide
CID 44902244
2-(4-benzoylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)propanamide
CID 18094234
(2,6-dichlorophenyl)-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100045
N'-(3-chloro-2-methylphenyl)-N-[(2R)-2-phenylpropyl]oxamide
CID 40977183
ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108500387
2-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 47335483
N-(3-chloro-2-methylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide
CID 46563154

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide (CID 44902567) is 2-(4-benzhydrylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide is Cc1c(Cl)cccc1NC(=O)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide?
The InChIKey is WDODYMWJDMOOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-19-22(27)13-8-14-23(19)28-25(31)26(32)30-17-15-29(16-18-30)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,24H,15-18H2,1H3,(H,28,31).
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide?
2-(4-benzhydrylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide has a molecular weight of 447.97 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide is sourced from PubChem (CID 44902567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).