2-(3,4-dimethylphenoxy)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]acetamide

C22H27N3O4 — CID 110426115

IUPAC2-(3,4-dimethylphenoxy)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]acetamide
SMILESCOc1ccc(N2CCN(C=O)CC2)cc1NC(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C22H27N3O4/c1-16-4-6-19(12-17(16)2)29-14-22(27)23-20-13-18(5-7-21(20)28-3)25-10-8-24(15-26)9-11-25/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,23,27)
InChIKeyJANGWOVQDOYJHP-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.61
Rot. Bonds7

About 2-(3,4-dimethylphenoxy)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]acetamide

2-(3,4-dimethylphenoxy)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]acetamide (PubChem CID 110426115) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]acetamide
PubChem CID110426115
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-(3,4-dimethylphenoxy)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]acetamide
SMILESCOc1ccc(N2CCN(C=O)CC2)cc1NC(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C22H27N3O4/c1-16-4-6-19(12-17(16)2)29-14-22(27)23-20-13-18(5-7-21(20)28-3)25-10-8-24(15-26)9-11-25/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,23,27)
InChIKeyJANGWOVQDOYJHP-UHFFFAOYSA-N
XLogP2.61
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2-(4-methylphenoxy)acetamide
CID 110362026
N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-phenoxypropanamide
CID 110428691
N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-2,2-dimethylpropanamide
CID 110604554
3-(4-ethylphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]propanamide
CID 110604577
N-(5-tert-butyl-2-methoxyphenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 16546420
2-(3,4-dimethylphenoxy)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 17335458
N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-2-methylbenzenesulfonamide
CID 110604584
2-(4-chlorophenoxy)-N-(2-methyl-5-morpholin-4-ylphenyl)acetamide
CID 110362472
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 2793125
1-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-(oxan-4-yl)urea
CID 110613966
4-[4-methoxy-3-(methylsulfamoylamino)phenyl]piperazine-1-carbaldehyde
CID 110613961
N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 676177

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]acetamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]acetamide (CID 110426115) is 2-(3,4-dimethylphenoxy)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]acetamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]acetamide is COc1ccc(N2CCN(C=O)CC2)cc1NC(=O)COc1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]acetamide?
The InChIKey is JANGWOVQDOYJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-16-4-6-19(12-17(16)2)29-14-22(27)23-20-13-18(5-7-21(20)28-3)25-10-8-24(15-26)9-11-25/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,23,27).
What are the key properties of 2-(3,4-dimethylphenoxy)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]acetamide?
2-(3,4-dimethylphenoxy)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]acetamide has a molecular weight of 397.48 g/mol, XLogP of 2.61, 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-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]acetamide is sourced from PubChem (CID 110426115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).