1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea

C17H16N4O3 — CID 71899904

IUPAC1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
SMILESO=C(NCC1COc2ccccc2O1)Nn1cnc2ccccc21
InChIInChI=1S/C17H16N4O3/c22-17(20-21-11-19-13-5-1-2-6-14(13)21)18-9-12-10-23-15-7-3-4-8-16(15)24-12/h1-8,11-12H,9-10H2,(H2,18,20,22)
InChIKeyCRFWUIBAMVUDBX-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.13
Rot. Bonds3

About 1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea

1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea (PubChem CID 71899904) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
PubChem CID71899904
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
SMILESO=C(NCC1COc2ccccc2O1)Nn1cnc2ccccc21
InChIInChI=1S/C17H16N4O3/c22-17(20-21-11-19-13-5-1-2-6-14(13)21)18-9-12-10-23-15-7-3-4-8-16(15)24-12/h1-8,11-12H,9-10H2,(H2,18,20,22)
InChIKeyCRFWUIBAMVUDBX-UHFFFAOYSA-N
XLogP2.13
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(benzimidazol-1-yl)urea
CID 56801825
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea
CID 108814200
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea
CID 108869065
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 2603996
1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 5057406
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 39724116
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea
CID 40954267
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134289
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-thiophen-2-ylurea
CID 108889241
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875391
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 38230150

Frequently Asked Questions

What is the IUPAC name of 1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea?
The IUPAC name of 1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea (CID 71899904) is 1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea.
What is the SMILES notation for 1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea?
The canonical SMILES for 1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea is O=C(NCC1COc2ccccc2O1)Nn1cnc2ccccc21.
What is the InChIKey of 1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea?
The InChIKey is CRFWUIBAMVUDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c22-17(20-21-11-19-13-5-1-2-6-14(13)21)18-9-12-10-23-15-7-3-4-8-16(15)24-12/h1-8,11-12H,9-10H2,(H2,18,20,22).
What are the key properties of 1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea?
1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea has a molecular weight of 324.34 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea is sourced from PubChem (CID 71899904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).