N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide

C16H23N3O4 — CID 113055138

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide
SMILESCC(=O)N(CCNC(=O)NC(C)C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H23N3O4/c1-11(2)18-16(21)17-6-7-19(12(3)20)9-13-4-5-14-15(8-13)23-10-22-14/h4-5,8,11H,6-7,9-10H2,1-3H3,(H2,17,18,21)
InChIKeyNTWXRGGSGYGVCL-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.47
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide (PubChem CID 113055138) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide
PubChem CID113055138
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide
SMILESCC(=O)N(CCNC(=O)NC(C)C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H23N3O4/c1-11(2)18-16(21)17-6-7-19(12(3)20)9-13-4-5-14-15(8-13)23-10-22-14/h4-5,8,11H,6-7,9-10H2,1-3H3,(H2,17,18,21)
InChIKeyNTWXRGGSGYGVCL-UHFFFAOYSA-N
XLogP1.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide
CID 113055114
N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3,4-difluorobenzamide
CID 113055124
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-2-methoxybenzamide
CID 113055103
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 113163211
N-[2-[acetyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 113055037
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide
CID 113120084
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-yl-3-oxopropyl)acetamide
CID 113120031
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide
CID 113120092
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914614

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide (CID 113055138) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide is CC(=O)N(CCNC(=O)NC(C)C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide?
The InChIKey is NTWXRGGSGYGVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-11(2)18-16(21)17-6-7-19(12(3)20)9-13-4-5-14-15(8-13)23-10-22-14/h4-5,8,11H,6-7,9-10H2,1-3H3,(H2,17,18,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide has a molecular weight of 321.38 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide is sourced from PubChem (CID 113055138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).