1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea

C17H15N3O4 — CID 893486

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
SMILESCc1nc2cc(NC(=O)NCc3ccc4c(c3)OCO4)ccc2o1
InChIInChI=1S/C17H15N3O4/c1-10-19-13-7-12(3-5-14(13)24-10)20-17(21)18-8-11-2-4-15-16(6-11)23-9-22-15/h2-7H,8-9H2,1H3,(H2,18,20,21)
InChIKeyQHOWQVDCJZOFGN-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.19
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea (PubChem CID 893486) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
PubChem CID893486
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
SMILESCc1nc2cc(NC(=O)NCc3ccc4c(c3)OCO4)ccc2o1
InChIInChI=1S/C17H15N3O4/c1-10-19-13-7-12(3-5-14(13)24-10)20-17(21)18-8-11-2-4-15-16(6-11)23-9-22-15/h2-7H,8-9H2,1H3,(H2,18,20,21)
InChIKeyQHOWQVDCJZOFGN-UHFFFAOYSA-N
XLogP3.19
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea
CID 110775538
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50778268
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea
CID 119049625
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
1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea
CID 175700636
4-(acetamidomethyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 34304149
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-yl)-3-[[4-[(1R)-1-hydroxyethyl]phenyl]methyl]urea
CID 94504177
1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea
CID 86870507
1-(3,4-dimethylphenyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 126141306

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea (CID 893486) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea is Cc1nc2cc(NC(=O)NCc3ccc4c(c3)OCO4)ccc2o1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea?
The InChIKey is QHOWQVDCJZOFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-10-19-13-7-12(3-5-14(13)24-10)20-17(21)18-8-11-2-4-15-16(6-11)23-9-22-15/h2-7H,8-9H2,1H3,(H2,18,20,21).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea has a molecular weight of 325.32 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea is sourced from PubChem (CID 893486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).