1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea

C18H19N3O5 — CID 86855236

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-2-20(11-14-6-7-16-17(9-14)26-12-25-16)18(22)19-10-13-4-3-5-15(8-13)21(23)24/h3-9H,2,10-12H2,1H3,(H,19,22)
InChIKeyAEYDDLNUGFGQBZ-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.06
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea (PubChem CID 86855236) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea
PubChem CID86855236
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-2-20(11-14-6-7-16-17(9-14)26-12-25-16)18(22)19-10-13-4-3-5-15(8-13)21(23)24/h3-9H,2,10-12H2,1H3,(H,19,22)
InChIKeyAEYDDLNUGFGQBZ-UHFFFAOYSA-N
XLogP3.06
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111367855
4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019865
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
CID 55454611
2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid
CID 62905595
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-nitrophenyl)acetamide
CID 86060341
1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea
CID 110908555
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2352509
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 8566461
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
CID 3270500
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea
CID 47081476

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea (CID 86855236) is 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea is CCN(Cc1ccc2c(c1)OCO2)C(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea?
The InChIKey is AEYDDLNUGFGQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-2-20(11-14-6-7-16-17(9-14)26-12-25-16)18(22)19-10-13-4-3-5-15(8-13)21(23)24/h3-9H,2,10-12H2,1H3,(H,19,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea has a molecular weight of 357.37 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea is sourced from PubChem (CID 86855236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).