1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea

C17H18FN3O3 — CID 86870507

IUPAC1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea
SMILESCN(C)c1ccc(CNC(=O)Nc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C17H18FN3O3/c1-21(2)14-5-3-11(7-13(14)18)9-19-17(22)20-12-4-6-15-16(8-12)24-10-23-15/h3-8H,9-10H2,1-2H3,(H2,19,20,22)
InChIKeyKYKFLPZDGGEZBL-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.94
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea

1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea (PubChem CID 86870507) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea
PubChem CID86870507
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea
SMILESCN(C)c1ccc(CNC(=O)Nc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C17H18FN3O3/c1-21(2)14-5-3-11(7-13(14)18)9-19-17(22)20-12-4-6-15-16(8-12)24-10-23-15/h3-8H,9-10H2,1-2H3,(H2,19,20,22)
InChIKeyKYKFLPZDGGEZBL-UHFFFAOYSA-N
XLogP2.94
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[4-(dimethylamino)-3-fluorophenyl]methylcarbamoylamino]-4-fluorophenyl]acetamide
CID 86871223
1-(1,3-benzodioxol-5-yl)-3-[[4-[(1R)-1-hydroxyethyl]phenyl]methyl]urea
CID 94504177
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea
CID 119049625
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 38205496
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17249590
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-difluorophenyl)oxamide
CID 18588725
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 893486

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea (CID 86870507) is 1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea is CN(C)c1ccc(CNC(=O)Nc2ccc3c(c2)OCO3)cc1F.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea?
The InChIKey is KYKFLPZDGGEZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-21(2)14-5-3-11(7-13(14)18)9-19-17(22)20-12-4-6-15-16(8-12)24-10-23-15/h3-8H,9-10H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea has a molecular weight of 331.35 g/mol, XLogP of 2.94, 4 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-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea is sourced from PubChem (CID 86870507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).