2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide

C28H31N3O4 — CID 17335458

IUPAC2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(C)c(C)c4)cc3)CC2)cc1
InChIInChI=1S/C28H31N3O4/c1-20-4-11-26(18-21(20)2)35-19-27(32)29-23-7-9-24(10-8-23)30-14-16-31(17-15-30)28(33)22-5-12-25(34-3)13-6-22/h4-13,18H,14-17,19H2,1-3H3,(H,29,32)
InChIKeyCKNRJYRAKGZMKO-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.29
Rot. Bonds7

About 2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide

2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 17335458) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID17335458
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(C)c(C)c4)cc3)CC2)cc1
InChIInChI=1S/C28H31N3O4/c1-20-4-11-26(18-21(20)2)35-19-27(32)29-23-7-9-24(10-8-23)30-14-16-31(17-15-30)28(33)22-5-12-25(34-3)13-6-22/h4-13,18H,14-17,19H2,1-3H3,(H,29,32)
InChIKeyCKNRJYRAKGZMKO-UHFFFAOYSA-N
XLogP4.29
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.29
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-(4-chloro-2-methylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 17335450
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 17335393
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
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3,4-dimethylbenzamide
CID 17127932
2-(4-butan-2-ylphenoxy)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 23098501
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(4-tert-butylphenoxy)acetamide
CID 1016330
N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide
CID 126415422
2-[acetyl(propan-2-yl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 83279258
[4-(4-methoxyphenyl)piperazin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone
CID 40696784
[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 155991838
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide (CID 17335458) is 2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide is COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(C)c(C)c4)cc3)CC2)cc1.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is CKNRJYRAKGZMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-20-4-11-26(18-21(20)2)35-19-27(32)29-23-7-9-24(10-8-23)30-14-16-31(17-15-30)28(33)22-5-12-25(34-3)13-6-22/h4-13,18H,14-17,19H2,1-3H3,(H,29,32).
What are the key properties of 2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide?
2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 473.57 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 17335458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).