1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea

C17H17N3O4 — CID 38169413

IUPAC1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea
SMILESO=C(NC[C@H]1COc2ccccc2O1)NNC(=O)c1ccccc1
InChIInChI=1S/C17H17N3O4/c21-16(12-6-2-1-3-7-12)19-20-17(22)18-10-13-11-23-14-8-4-5-9-15(14)24-13/h1-9,13H,10-11H2,(H,19,21)(H2,18,20,22)/t13-/m0/s1
InChIKeyYXOYVCXDVLZSTH-ZDUSSCGKSA-N
MW327.34 g/mol
LogP1.47
Rot. Bonds3

About 1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea

1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea (PubChem CID 38169413) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea
PubChem CID38169413
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea
SMILESO=C(NC[C@H]1COc2ccccc2O1)NNC(=O)c1ccccc1
InChIInChI=1S/C17H17N3O4/c21-16(12-6-2-1-3-7-12)19-20-17(22)18-10-13-11-23-14-8-4-5-9-15(14)24-13/h1-9,13H,10-11H2,(H,19,21)(H2,18,20,22)/t13-/m0/s1
InChIKeyYXOYVCXDVLZSTH-ZDUSSCGKSA-N
XLogP1.47
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
N-[2-[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111270158
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134289
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 42994565
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluorobenzamide
CID 42908439
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 5057406

Frequently Asked Questions

What is the IUPAC name of 1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea?
The IUPAC name of 1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea (CID 38169413) is 1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea.
What is the SMILES notation for 1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea?
The canonical SMILES for 1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea is O=C(NC[C@H]1COc2ccccc2O1)NNC(=O)c1ccccc1.
What is the InChIKey of 1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea?
The InChIKey is YXOYVCXDVLZSTH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-16(12-6-2-1-3-7-12)19-20-17(22)18-10-13-11-23-14-8-4-5-9-15(14)24-13/h1-9,13H,10-11H2,(H,19,21)(H2,18,20,22)/t13-/m0/s1.
What are the key properties of 1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea?
1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea has a molecular weight of 327.34 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea is sourced from PubChem (CID 38169413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).