2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)-2-oxoacetamide

C26H27N3O3 — CID 108504732

IUPAC2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)-2-oxoacetamide
SMILESCc1ccc(O)c(NC(=O)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C26H27N3O3/c1-19-12-13-23(30)22(18-19)27-25(31)26(32)29-16-14-28(15-17-29)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24,30H,14-17H2,1H3,(H,27,31)
InChIKeyWBUCATUPVLCXAW-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.57
Rot. Bonds4

About 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)-2-oxoacetamide

2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)-2-oxoacetamide (PubChem CID 108504732) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)-2-oxoacetamide
PubChem CID108504732
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)-2-oxoacetamide
SMILESCc1ccc(O)c(NC(=O)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C26H27N3O3/c1-19-12-13-23(30)22(18-19)27-25(31)26(32)29-16-14-28(15-17-29)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24,30H,14-17H2,1H3,(H,27,31)
InChIKeyWBUCATUPVLCXAW-UHFFFAOYSA-N
XLogP3.57
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-5-methylphenyl)-2-oxo-2-(4-phenylpiperazin-1-yl)acetamide
CID 108522782
2-(4-benzhydrylpiperazin-1-yl)-N-(3-methylphenyl)-2-oxoacetamide
CID 44901949
2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 10432016
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-hydroxy-5-methylanilino)prop-2-enenitrile
CID 108832600
2-(4-benzhydrylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide
CID 44902567
2-(4-benzhydrylpiperazin-1-yl)-N-(2,5-difluorophenyl)-2-oxoacetamide
CID 44902244
N-(2-fluoro-5-methylphenyl)-4-[(R)-(4-methylphenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92768345
4-benzhydryl-N-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 108871381
2-(4-benzhydrylpiperazin-1-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 44902793
N-(2-hydroxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108514363
4-[(R)-(4-chlorophenyl)-phenylmethyl]-N-(2-fluoro-5-methylphenyl)piperazine-1-carboxamide
CID 92768972
4-[(4-chlorophenyl)-phenylmethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 46100839

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)-2-oxoacetamide?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)-2-oxoacetamide (CID 108504732) is 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)-2-oxoacetamide?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)-2-oxoacetamide is Cc1ccc(O)c(NC(=O)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)-2-oxoacetamide?
The InChIKey is WBUCATUPVLCXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-19-12-13-23(30)22(18-19)27-25(31)26(32)29-16-14-28(15-17-29)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24,30H,14-17H2,1H3,(H,27,31).
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)-2-oxoacetamide?
2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)-2-oxoacetamide has a molecular weight of 429.52 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)-2-oxoacetamide is sourced from PubChem (CID 108504732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).