1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea

C18H15N3O3 — CID 175700636

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1cnc2ccccc2c1
InChIInChI=1S/C18H15N3O3/c22-18(20-9-12-5-6-16-17(7-12)24-11-23-16)21-14-8-13-3-1-2-4-15(13)19-10-14/h1-8,10H,9,11H2,(H2,20,21,22)
InChIKeyXMUKUSBSYKAVAR-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.29
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea

1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea (PubChem CID 175700636) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea
PubChem CID175700636
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1cnc2ccccc2c1
InChIInChI=1S/C18H15N3O3/c22-18(20-9-12-5-6-16-17(7-12)24-11-23-16)21-14-8-13-3-1-2-4-15(13)19-10-14/h1-8,10H,9,11H2,(H2,20,21,22)
InChIKeyXMUKUSBSYKAVAR-UHFFFAOYSA-N
XLogP3.29
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(naphthalen-1-ylmethyl)-3-quinolin-3-ylurea
CID 175700641
N-[2-oxo-2-(quinolin-3-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 33263240
N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide
CID 110705057
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 893486
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea
CID 108868905
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50778268
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-quinoxalin-2-ylphenoxy)acetamide
CID 53112175
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea
CID 119049625
[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite
CID 142259772
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17249590
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 38205496

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea (CID 175700636) is 1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea is O=C(NCc1ccc2c(c1)OCO2)Nc1cnc2ccccc2c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea?
The InChIKey is XMUKUSBSYKAVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-18(20-9-12-5-6-16-17(7-12)24-11-23-16)21-14-8-13-3-1-2-4-15(13)19-10-14/h1-8,10H,9,11H2,(H2,20,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea?
1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea has a molecular weight of 321.34 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea is sourced from PubChem (CID 175700636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).