2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide

C31H37N3O5 — CID 17128071

IUPAC2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(C(C)(C)C)cc4)cc3)CC2)c1
InChIInChI=1S/C31H37N3O5/c1-31(2,3)23-6-12-26(13-7-23)39-21-29(35)32-24-8-10-25(11-9-24)33-14-16-34(17-15-33)30(36)22-18-27(37-4)20-28(19-22)38-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,32,35)
InChIKeyBJRQCIKHFNYXHM-UHFFFAOYSA-N
MW531.65 g/mol
LogP4.98
Rot. Bonds8

About 2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide

2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 17128071) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID17128071
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(C(C)(C)C)cc4)cc3)CC2)c1
InChIInChI=1S/C31H37N3O5/c1-31(2,3)23-6-12-26(13-7-23)39-21-29(35)32-24-8-10-25(11-9-24)33-14-16-34(17-15-33)30(36)22-18-27(37-4)20-28(19-22)38-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,32,35)
InChIKeyBJRQCIKHFNYXHM-UHFFFAOYSA-N
XLogP4.98
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(4-tert-butylphenoxy)acetamide
CID 1016330
2-(4-tert-butylphenoxy)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 4262797
2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 17335458
1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 42663789
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide
CID 17127949
2-(4-bromophenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 2948180
2-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 17335450
2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 1056071
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3,4-dimethylbenzamide
CID 17127932
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 17335393
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(4-fluorophenoxy)acetamide
CID 110673105
3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2947044

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide (CID 17128071) is 2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide is COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(C(C)(C)C)cc4)cc3)CC2)c1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is BJRQCIKHFNYXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-31(2,3)23-6-12-26(13-7-23)39-21-29(35)32-24-8-10-25(11-9-24)33-14-16-34(17-15-33)30(36)22-18-27(37-4)20-28(19-22)38-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,32,35).
What are the key properties of 2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide?
2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 531.65 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 17128071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).