4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide

C23H29N3O4 — CID 55741303

IUPAC4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CNC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H29N3O4/c1-4-26(5-2)22(27)18-8-6-17(7-9-18)15-24-23(28)25-16(3)19-10-11-20-21(14-19)30-13-12-29-20/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H2,24,25,28)
InChIKeyYPJOQLQBLRDHNN-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.50
Rot. Bonds7

About 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide

4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide (PubChem CID 55741303) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide
PubChem CID55741303
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CNC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H29N3O4/c1-4-26(5-2)22(27)18-8-6-17(7-9-18)15-24-23(28)25-16(3)19-10-11-20-21(14-19)30-13-12-29-20/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H2,24,25,28)
InChIKeyYPJOQLQBLRDHNN-UHFFFAOYSA-N
XLogP3.50
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(furan-3-ylmethyl)urea
CID 51083677
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
CID 42928280
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propylurea
CID 29024804
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide
CID 38270534
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 49480430
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 95350173
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 29024878
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
CID 27516317
N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27211907

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide (CID 55741303) is 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(CNC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide?
The InChIKey is YPJOQLQBLRDHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-4-26(5-2)22(27)18-8-6-17(7-9-18)15-24-23(28)25-16(3)19-10-11-20-21(14-19)30-13-12-29-20/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H2,24,25,28).
What are the key properties of 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide?
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide has a molecular weight of 411.50 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 55741303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).