1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea

C17H18N2O4 — CID 119049625

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea
SMILESCOCc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H18N2O4/c1-21-10-12-2-5-14(6-3-12)19-17(20)18-9-13-4-7-15-16(8-13)23-11-22-15/h2-8H,9-11H2,1H3,(H2,18,19,20)
InChIKeyDTWXXRCOLLFQFR-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.88
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea (PubChem CID 119049625) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea
PubChem CID119049625
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea
SMILESCOCc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H18N2O4/c1-21-10-12-2-5-14(6-3-12)19-17(20)18-9-13-4-7-15-16(8-13)23-11-22-15/h2-8H,9-11H2,1H3,(H2,18,19,20)
InChIKeyDTWXXRCOLLFQFR-UHFFFAOYSA-N
XLogP2.88
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 38205496
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538
butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate
CID 3806623
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17249590
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
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-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-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 893486
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea (CID 119049625) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea is COCc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea?
The InChIKey is DTWXXRCOLLFQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-21-10-12-2-5-14(6-3-12)19-17(20)18-9-13-4-7-15-16(8-13)23-11-22-15/h2-8H,9-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea has a molecular weight of 314.34 g/mol, XLogP of 2.88, 5 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-[4-(methoxymethyl)phenyl]urea is sourced from PubChem (CID 119049625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).