1-(3-hydroxyphenyl)-3-[[3-[[(3-hydroxyphenyl)carbamoylamino]methyl]phenyl]methyl]urea

C22H22N4O4 — CID 2107728

IUPAC1-(3-hydroxyphenyl)-3-[[3-[[(3-hydroxyphenyl)carbamoylamino]methyl]phenyl]methyl]urea
SMILESO=C(NCc1cccc(CNC(=O)Nc2cccc(O)c2)c1)Nc1cccc(O)c1
InChIInChI=1S/C22H22N4O4/c27-19-8-2-6-17(11-19)25-21(29)23-13-15-4-1-5-16(10-15)14-24-22(30)26-18-7-3-9-20(28)12-18/h1-12,27-28H,13-14H2,(H2,23,25,29)(H2,24,26,30)
InChIKeyLCEHOOWXXMGRKZ-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.74
Rot. Bonds6

About 1-(3-hydroxyphenyl)-3-[[3-[[(3-hydroxyphenyl)carbamoylamino]methyl]phenyl]methyl]urea

1-(3-hydroxyphenyl)-3-[[3-[[(3-hydroxyphenyl)carbamoylamino]methyl]phenyl]methyl]urea (PubChem CID 2107728) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-(3-hydroxyphenyl)-3-[[3-[[(3-hydroxyphenyl)carbamoylamino]methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-hydroxyphenyl)-3-[[3-[[(3-hydroxyphenyl)carbamoylamino]methyl]phenyl]methyl]urea
PubChem CID2107728
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name1-(3-hydroxyphenyl)-3-[[3-[[(3-hydroxyphenyl)carbamoylamino]methyl]phenyl]methyl]urea
SMILESO=C(NCc1cccc(CNC(=O)Nc2cccc(O)c2)c1)Nc1cccc(O)c1
InChIInChI=1S/C22H22N4O4/c27-19-8-2-6-17(11-19)25-21(29)23-13-15-4-1-5-16(10-15)14-24-22(30)26-18-7-3-9-20(28)12-18/h1-12,27-28H,13-14H2,(H2,23,25,29)(H2,24,26,30)
InChIKeyLCEHOOWXXMGRKZ-UHFFFAOYSA-N
XLogP3.74
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 53.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyphenyl)-3-[[3-[[(3-hydroxyphenyl)carbamoylamino]methyl]phenyl]methyl]urea?
The IUPAC name of 1-(3-hydroxyphenyl)-3-[[3-[[(3-hydroxyphenyl)carbamoylamino]methyl]phenyl]methyl]urea (CID 2107728) is 1-(3-hydroxyphenyl)-3-[[3-[[(3-hydroxyphenyl)carbamoylamino]methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(3-hydroxyphenyl)-3-[[3-[[(3-hydroxyphenyl)carbamoylamino]methyl]phenyl]methyl]urea?
The canonical SMILES for 1-(3-hydroxyphenyl)-3-[[3-[[(3-hydroxyphenyl)carbamoylamino]methyl]phenyl]methyl]urea is O=C(NCc1cccc(CNC(=O)Nc2cccc(O)c2)c1)Nc1cccc(O)c1.
What is the InChIKey of 1-(3-hydroxyphenyl)-3-[[3-[[(3-hydroxyphenyl)carbamoylamino]methyl]phenyl]methyl]urea?
The InChIKey is LCEHOOWXXMGRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-19-8-2-6-17(11-19)25-21(29)23-13-15-4-1-5-16(10-15)14-24-22(30)26-18-7-3-9-20(28)12-18/h1-12,27-28H,13-14H2,(H2,23,25,29)(H2,24,26,30).
What are the key properties of 1-(3-hydroxyphenyl)-3-[[3-[[(3-hydroxyphenyl)carbamoylamino]methyl]phenyl]methyl]urea?
1-(3-hydroxyphenyl)-3-[[3-[[(3-hydroxyphenyl)carbamoylamino]methyl]phenyl]methyl]urea has a molecular weight of 406.44 g/mol, XLogP of 3.74, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyphenyl)-3-[[3-[[(3-hydroxyphenyl)carbamoylamino]methyl]phenyl]methyl]urea is sourced from PubChem (CID 2107728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).