3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea

C15H23N3O3 — CID 75444531

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
SMILESCN(C)CCCN(C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H23N3O3/c1-17(2)7-4-8-18(3)15(19)16-10-12-5-6-13-14(9-12)21-11-20-13/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,16,19)
InChIKeyPZOOHSVHQLSKAR-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.51
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea

3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea (PubChem CID 75444531) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
PubChem CID75444531
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
SMILESCN(C)CCCN(C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H23N3O3/c1-17(2)7-4-8-18(3)15(19)16-10-12-5-6-13-14(9-12)21-11-20-13/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,16,19)
InChIKeyPZOOHSVHQLSKAR-UHFFFAOYSA-N
XLogP1.51
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea
CID 47081476
2-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]acetamide
CID 108995204
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea
CID 27516330
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide
CID 113138355
3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea
CID 75444524
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide
CID 108963147
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(dimethylamino)ethyl]cyclopropane-1,2-dicarboxamide
CID 109133652
3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide
CID 109022757
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 55457019
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 86984485

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea (CID 75444531) is 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea is CN(C)CCCN(C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea?
The InChIKey is PZOOHSVHQLSKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-17(2)7-4-8-18(3)15(19)16-10-12-5-6-13-14(9-12)21-11-20-13/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,16,19).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea?
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea has a molecular weight of 293.37 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea is sourced from PubChem (CID 75444531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).