1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea

C15H23N3O4 — CID 110306573

IUPAC1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCC(c1ccc2c(c1)OCO2)N(C)C
InChIInChI=1S/C15H23N3O4/c1-18(2)12(9-17-15(19)16-6-7-20-3)11-4-5-13-14(8-11)22-10-21-13/h4-5,8,12H,6-7,9-10H2,1-3H3,(H2,16,17,19)
InChIKeyIBNDRTOVDMTVBB-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.96
Rot. Bonds7

About 1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea

1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea (PubChem CID 110306573) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea
PubChem CID110306573
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCC(c1ccc2c(c1)OCO2)N(C)C
InChIInChI=1S/C15H23N3O4/c1-18(2)12(9-17-15(19)16-6-7-20-3)11-4-5-13-14(8-11)22-10-21-13/h4-5,8,12H,6-7,9-10H2,1-3H3,(H2,16,17,19)
InChIKeyIBNDRTOVDMTVBB-UHFFFAOYSA-N
XLogP0.96
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 ≤ 50.96
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
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide
CID 42456106
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 42456370
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea
CID 154773996
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dichlorobenzamide
CID 110287451
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 42455962
2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid
CID 62541216
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]oxolane-2-carboxamide
CID 110287448
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 51498894
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-tert-butyl-5-methyl-1,2-oxazole-4-carboxamide
CID 110427593
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 78908462

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea (CID 110306573) is 1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea is COCCNC(=O)NCC(c1ccc2c(c1)OCO2)N(C)C.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea?
The InChIKey is IBNDRTOVDMTVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-18(2)12(9-17-15(19)16-6-7-20-3)11-4-5-13-14(8-11)22-10-21-13/h4-5,8,12H,6-7,9-10H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea?
1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea has a molecular weight of 309.37 g/mol, XLogP of 0.96, 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-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 110306573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).