4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide

C21H25N3O4 — CID 38270534

IUPAC4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CNC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H25N3O4/c1-3-24(4-2)20(25)17-8-5-15(6-9-17)12-22-21(26)23-13-16-7-10-18-19(11-16)28-14-27-18/h5-11H,3-4,12-14H2,1-2H3,(H2,22,23,26)
InChIKeyJDKGLPJAQSOCBY-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.90
Rot. Bonds7

About 4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide

4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide (PubChem CID 38270534) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide
PubChem CID38270534
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CNC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H25N3O4/c1-3-24(4-2)20(25)17-8-5-15(6-9-17)12-22-21(26)23-13-16-7-10-18-19(11-16)28-14-27-18/h5-11H,3-4,12-14H2,1-2H3,(H2,22,23,26)
InChIKeyJDKGLPJAQSOCBY-UHFFFAOYSA-N
XLogP2.90
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019865
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide
CID 55741303
2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid
CID 62905595
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914614
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide (CID 38270534) is 4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(CNC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide?
The InChIKey is JDKGLPJAQSOCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-3-24(4-2)20(25)17-8-5-15(6-9-17)12-22-21(26)23-13-16-7-10-18-19(11-16)28-14-27-18/h5-11H,3-4,12-14H2,1-2H3,(H2,22,23,26).
What are the key properties of 4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide?
4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide has a molecular weight of 383.45 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 38270534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).