2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C24H24N2O5 — CID 66525721

IUPAC2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(CNc2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H24N2O5/c1-16-3-6-18(7-4-16)26-24(27)14-29-20-9-5-17(11-22(20)28-2)13-25-19-8-10-21-23(12-19)31-15-30-21/h3-12,25H,13-15H2,1-2H3,(H,26,27)
InChIKeySLBWWEZLGPTMJD-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.36
Rot. Bonds8

About 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66525721) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66525721
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(CNc2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H24N2O5/c1-16-3-6-18(7-4-16)26-24(27)14-29-20-9-5-17(11-22(20)28-2)13-25-19-8-10-21-23(12-19)31-15-30-21/h3-12,25H,13-15H2,1-2H3,(H,26,27)
InChIKeySLBWWEZLGPTMJD-UHFFFAOYSA-N
XLogP4.36
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543477
2-[4-[(4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66525784
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535207
2-[4-[(4-ethoxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 5187381
2-[4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 4019800
2-[4-[(cyclopentylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 17213450
2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]acetic acid
CID 66527897
2-[2-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126382451
3-(1,3-benzodioxol-5-ylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028209
2-[2-bromo-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539326
2-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 17210725
2-[2-methoxy-4-[(pentylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 17213470

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 66525721) is 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(CNc2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is SLBWWEZLGPTMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-16-3-6-18(7-4-16)26-24(27)14-29-20-9-5-17(11-22(20)28-2)13-25-19-8-10-21-23(12-19)31-15-30-21/h3-12,25H,13-15H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 420.47 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66525721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).