2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide

C27H28ClN3O4 — CID 17335450

IUPAC2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(Cl)cc4C)cc3)CC2)cc1
InChIInChI=1S/C27H28ClN3O4/c1-19-17-21(28)5-12-25(19)35-18-26(32)29-22-6-8-23(9-7-22)30-13-15-31(16-14-30)27(33)20-3-10-24(34-2)11-4-20/h3-12,17H,13-16,18H2,1-2H3,(H,29,32)
InChIKeyNUADZBGAGZBFHE-UHFFFAOYSA-N
MW493.99 g/mol
LogP4.64
Rot. Bonds7

About 2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide

2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 17335450) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID17335450
Molecular FormulaC27H28ClN3O4
Molecular Weight493.99 g/mol
Exact Mass493.18
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(Cl)cc4C)cc3)CC2)cc1
InChIInChI=1S/C27H28ClN3O4/c1-19-17-21(28)5-12-25(19)35-18-26(32)29-22-6-8-23(9-7-22)30-13-15-31(16-14-30)27(33)20-3-10-24(34-2)11-4-20/h3-12,17H,13-16,18H2,1-2H3,(H,29,32)
InChIKeyNUADZBGAGZBFHE-UHFFFAOYSA-N
XLogP4.64
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 17335458
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 17335393
2-(4-chloro-2-methylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide
CID 4203187
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383
5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334294
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dimethylphenoxy)acetamide
CID 1090215
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4021519
2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 2948180
2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 17128071
2-(2,4-dimethylphenoxy)-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 979705
N-(4-chloro-2-methylphenyl)-3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]benzamide
CID 16548736
4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676145

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide (CID 17335450) is 2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide is COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(Cl)cc4C)cc3)CC2)cc1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is NUADZBGAGZBFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c1-19-17-21(28)5-12-25(19)35-18-26(32)29-22-6-8-23(9-7-22)30-13-15-31(16-14-30)27(33)20-3-10-24(34-2)11-4-20/h3-12,17H,13-16,18H2,1-2H3,(H,29,32).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide?
2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 493.99 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 17335450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).