N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide

C18H19N3O4 — CID 113217399

IUPACN-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)NCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H19N3O4/c1-12(22)20-14-3-2-4-15(10-14)21-18(23)19-8-7-13-5-6-16-17(9-13)25-11-24-16/h2-6,9-10H,7-8,11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyICSSUNHWFCCNTO-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.74
Rot. Bonds5

About N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide

N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide (PubChem CID 113217399) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide
PubChem CID113217399
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)NCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H19N3O4/c1-12(22)20-14-3-2-4-15(10-14)21-18(23)19-8-7-13-5-6-16-17(9-13)25-11-24-16/h2-6,9-10H,7-8,11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyICSSUNHWFCCNTO-UHFFFAOYSA-N
XLogP2.74
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetamide
CID 43088004
1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 113217528
1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290583
N-[3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111379540
N-[3-[2-(4-methylphenyl)ethylcarbamoylamino]phenyl]acetamide
CID 108884258
N-[3-[2-(3-fluorophenyl)ethylcarbamoylamino]phenyl]acetamide
CID 51290594
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 113217395
3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N-methylbenzamide
CID 51190200
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
N-[3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111843827

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide?
The IUPAC name of N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide (CID 113217399) is N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide?
The canonical SMILES for N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide is CC(=O)Nc1cccc(NC(=O)NCCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide?
The InChIKey is ICSSUNHWFCCNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-12(22)20-14-3-2-4-15(10-14)21-18(23)19-8-7-13-5-6-16-17(9-13)25-11-24-16/h2-6,9-10H,7-8,11H2,1H3,(H,20,22)(H2,19,21,23).
What are the key properties of N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide?
N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide has a molecular weight of 341.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide is sourced from PubChem (CID 113217399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).