3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide

C20H22N2O5 — CID 113120117

IUPAC3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN(Cc2ccc3c(c2)OCO3)C(C)=O)cc1
InChIInChI=1S/C20H22N2O5/c1-14(23)22(12-15-3-8-18-19(11-15)27-13-26-18)10-9-20(24)21-16-4-6-17(25-2)7-5-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,24)
InChIKeyOVTZIXDGZAHCBK-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.80
Rot. Bonds7

About 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide

3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide (PubChem CID 113120117) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide
PubChem CID113120117
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN(Cc2ccc3c(c2)OCO3)C(C)=O)cc1
InChIInChI=1S/C20H22N2O5/c1-14(23)22(12-15-3-8-18-19(11-15)27-13-26-18)10-9-20(24)21-16-4-6-17(25-2)7-5-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,24)
InChIKeyOVTZIXDGZAHCBK-UHFFFAOYSA-N
XLogP2.80
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide
CID 113120119
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide
CID 113120084
3-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(4-ethylphenyl)propanamide
CID 113119947
3-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(4-fluorophenyl)propanamide
CID 113119958
2-[acetyl-[2-(4-methoxyphenyl)ethyl]amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 113164923
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113163228
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
CID 1061580
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide
CID 113120092
3-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(3,4-dimethylphenyl)propanamide
CID 113119942
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 113163169
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide
CID 113163288
N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 113055037

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide (CID 113120117) is 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCN(Cc2ccc3c(c2)OCO3)C(C)=O)cc1.
What is the InChIKey of 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide?
The InChIKey is OVTZIXDGZAHCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-14(23)22(12-15-3-8-18-19(11-15)27-13-26-18)10-9-20(24)21-16-4-6-17(25-2)7-5-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,24).
What are the key properties of 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide?
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide has a molecular weight of 370.41 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 113120117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).