N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide

C20H22N2O5 — CID 113055037

IUPACN-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(CN(CCNC(=O)c2ccc3c(c2)OCO3)C(C)=O)cc1
InChIInChI=1S/C20H22N2O5/c1-14(23)22(12-15-3-6-17(25-2)7-4-15)10-9-21-20(24)16-5-8-18-19(11-16)27-13-26-18/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,24)
InChIKeyVSZISSASDKXQOO-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.20
Rot. Bonds7

About N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113055037) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID113055037
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC NameN-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(CN(CCNC(=O)c2ccc3c(c2)OCO3)C(C)=O)cc1
InChIInChI=1S/C20H22N2O5/c1-14(23)22(12-15-3-6-17(25-2)7-4-15)10-9-21-20(24)16-5-8-18-19(11-16)27-13-26-18/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,24)
InChIKeyVSZISSASDKXQOO-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-3,5-dimethoxybenzamide
CID 113055017
N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide
CID 113055124
N-[2-[acetyl-[(4-chlorophenyl)methyl]amino]ethyl]-4-methoxybenzamide
CID 113054840
N-[2-[acetyl-[(4-fluorophenyl)methyl]amino]ethyl]-4-methoxybenzamide
CID 113054653
N-[2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-4-methoxybenzamide
CID 113056323
N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-2-methoxybenzamide
CID 113055103
N-[2-[2-(4-methoxyphenyl)ethylsulfamoyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 7423415
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide
CID 113120117
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113163228
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42709511

Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide (CID 113055037) is N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(CN(CCNC(=O)c2ccc3c(c2)OCO3)C(C)=O)cc1.
What is the InChIKey of N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VSZISSASDKXQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-14(23)22(12-15-3-6-17(25-2)7-4-15)10-9-21-20(24)16-5-8-18-19(11-16)27-13-26-18/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,24).
What are the key properties of N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113055037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).