1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea

C15H23N3O4 — CID 154773996

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea
SMILESCC(CNC(=O)NCCOc1ccc2c(c1)OCO2)N(C)C
InChIInChI=1S/C15H23N3O4/c1-11(18(2)3)9-17-15(19)16-6-7-20-12-4-5-13-14(8-12)22-10-21-13/h4-5,8,11H,6-7,9-10H2,1-3H3,(H2,16,17,19)
InChIKeyXMEZVPLIRRQXPN-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.04
Rot. Bonds7

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea (PubChem CID 154773996) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea
PubChem CID154773996
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea
SMILESCC(CNC(=O)NCCOc1ccc2c(c1)OCO2)N(C)C
InChIInChI=1S/C15H23N3O4/c1-11(18(2)3)9-17-15(19)16-6-7-20-12-4-5-13-14(8-12)22-10-21-13/h4-5,8,11H,6-7,9-10H2,1-3H3,(H2,16,17,19)
InChIKeyXMEZVPLIRRQXPN-UHFFFAOYSA-N
XLogP1.04
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)-2-phenylethyl]urea
CID 55739563
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112975161
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 94157484
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 112975116
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea
CID 112975151
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112975114
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea
CID 55741471
1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea
CID 110306573
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735550
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
CID 14809521
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2,4-dimethylphenyl)urea
CID 112975159

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea (CID 154773996) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea is CC(CNC(=O)NCCOc1ccc2c(c1)OCO2)N(C)C.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea?
The InChIKey is XMEZVPLIRRQXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-11(18(2)3)9-17-15(19)16-6-7-20-12-4-5-13-14(8-12)22-10-21-13/h4-5,8,11H,6-7,9-10H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea has a molecular weight of 309.37 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea is sourced from PubChem (CID 154773996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).