1-(1,3-benzodioxol-5-yl)-3-[4-[[2-[hydroxy(methylamino)methyl]-4-pyridinyl]oxy]phenyl]urea

C21H20N4O5 — CID 166653931

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-[[2-[hydroxy(methylamino)methyl]-4-pyridinyl]oxy]phenyl]urea
SMILESCNC(O)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2)ccn1
InChIInChI=1S/C21H20N4O5/c1-22-20(26)17-11-16(8-9-23-17)30-15-5-2-13(3-6-15)24-21(27)25-14-4-7-18-19(10-14)29-12-28-18/h2-11,20,22,26H,12H2,1H3,(H2,24,25,27)
InChIKeyCYDNTGUPXRMQQE-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.46
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[4-[[2-[hydroxy(methylamino)methyl]-4-pyridinyl]oxy]phenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[4-[[2-[hydroxy(methylamino)methyl]-4-pyridinyl]oxy]phenyl]urea (PubChem CID 166653931) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-[[2-[hydroxy(methylamino)methyl]-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-[[2-[hydroxy(methylamino)methyl]-4-pyridinyl]oxy]phenyl]urea
PubChem CID166653931
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-[[2-[hydroxy(methylamino)methyl]-4-pyridinyl]oxy]phenyl]urea
SMILESCNC(O)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2)ccn1
InChIInChI=1S/C21H20N4O5/c1-22-20(26)17-11-16(8-9-23-17)30-15-5-2-13(3-6-15)24-21(27)25-14-4-7-18-19(10-14)29-12-28-18/h2-11,20,22,26H,12H2,1H3,(H2,24,25,27)
InChIKeyCYDNTGUPXRMQQE-UHFFFAOYSA-N
XLogP3.46
TPSA113.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenoxyphenyl)urea
CID 110372022
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11510714
4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 10048974
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
CID 46860083
1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea
CID 17378931
1-(1,3-benzodioxol-5-yl)-3-[4-(6-methoxypyridazin-3-yl)phenyl]urea
CID 43991227
N-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2-methylfuran-3-carboxamide
CID 16762169
1-(1,3-benzodioxol-5-yl)-3-(2-phenoxyphenyl)urea
CID 17298589
1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)urea
CID 17378932
4-[4-(1,3-benzodioxol-5-ylcarbamoylamino)-3-fluorophenoxy]pyridine-2-carboxamide;4-[3-fluoro-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 157179522

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[[2-[hydroxy(methylamino)methyl]-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[[2-[hydroxy(methylamino)methyl]-4-pyridinyl]oxy]phenyl]urea (CID 166653931) is 1-(1,3-benzodioxol-5-yl)-3-[4-[[2-[hydroxy(methylamino)methyl]-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-[[2-[hydroxy(methylamino)methyl]-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-[[2-[hydroxy(methylamino)methyl]-4-pyridinyl]oxy]phenyl]urea is CNC(O)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2)ccn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-[[2-[hydroxy(methylamino)methyl]-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is CYDNTGUPXRMQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-22-20(26)17-11-16(8-9-23-17)30-15-5-2-13(3-6-15)24-21(27)25-14-4-7-18-19(10-14)29-12-28-18/h2-11,20,22,26H,12H2,1H3,(H2,24,25,27).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-[[2-[hydroxy(methylamino)methyl]-4-pyridinyl]oxy]phenyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[4-[[2-[hydroxy(methylamino)methyl]-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 408.41 g/mol, XLogP of 3.46, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[4-[[2-[hydroxy(methylamino)methyl]-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 166653931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).