1-benzhydryl-3-(3,4,5-trihydroxyphenyl)urea

C20H18N2O4 — CID 108871724

IUPAC1-benzhydryl-3-(3,4,5-trihydroxyphenyl)urea
SMILESO=C(Nc1cc(O)c(O)c(O)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18N2O4/c23-16-11-15(12-17(24)19(16)25)21-20(26)22-18(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,18,23-25H,(H2,21,22,26)
InChIKeyNMRPWFJDAQVNLV-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.71
Rot. Bonds4

About 1-benzhydryl-3-(3,4,5-trihydroxyphenyl)urea

1-benzhydryl-3-(3,4,5-trihydroxyphenyl)urea (PubChem CID 108871724) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-benzhydryl-3-(3,4,5-trihydroxyphenyl)urea.

Molecular Properties

Compound Name1-benzhydryl-3-(3,4,5-trihydroxyphenyl)urea
PubChem CID108871724
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name1-benzhydryl-3-(3,4,5-trihydroxyphenyl)urea
SMILESO=C(Nc1cc(O)c(O)c(O)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18N2O4/c23-16-11-15(12-17(24)19(16)25)21-20(26)22-18(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,18,23-25H,(H2,21,22,26)
InChIKeyNMRPWFJDAQVNLV-UHFFFAOYSA-N
XLogP3.71
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-3-(4-phenylphenyl)urea
CID 108867015
N-[4-(benzhydrylcarbamoylamino)phenyl]acetamide
CID 108867378
1-benzhydryl-3-(5-chloro-2-hydroxyphenyl)urea
CID 108867456
1-benzhydryl-3-(2-chlorophenyl)urea
CID 108867386
1-benzhydryl-3-(4-methoxyphenyl)urea
CID 11602403
4-(benzhydrylcarbamoylamino)benzenesulfonic acid
CID 108867379
1-benzhydryl-3-pyridin-3-ylurea
CID 108864958
1-benzhydryl-3-[4-(trifluoromethyl)phenyl]urea
CID 108867584
1-benzhydryl-3-(2-oxo-1,3-dihydroindol-5-yl)urea
CID 30375491
[3-(benzhydrylcarbamoylamino)phenyl] acetate
CID 108865115
1-(2-propan-2-ylphenyl)-3-(3,4,5-trihydroxyphenyl)urea
CID 108871682
1-(2,6-dimethyl-4-pyridinyl)-3-[(1-methylpyrazol-4-yl)-phenylmethyl]urea
CID 166209852

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(3,4,5-trihydroxyphenyl)urea?
The IUPAC name of 1-benzhydryl-3-(3,4,5-trihydroxyphenyl)urea (CID 108871724) is 1-benzhydryl-3-(3,4,5-trihydroxyphenyl)urea.
What is the SMILES notation for 1-benzhydryl-3-(3,4,5-trihydroxyphenyl)urea?
The canonical SMILES for 1-benzhydryl-3-(3,4,5-trihydroxyphenyl)urea is O=C(Nc1cc(O)c(O)c(O)c1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-(3,4,5-trihydroxyphenyl)urea?
The InChIKey is NMRPWFJDAQVNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-16-11-15(12-17(24)19(16)25)21-20(26)22-18(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,18,23-25H,(H2,21,22,26).
What are the key properties of 1-benzhydryl-3-(3,4,5-trihydroxyphenyl)urea?
1-benzhydryl-3-(3,4,5-trihydroxyphenyl)urea has a molecular weight of 350.37 g/mol, XLogP of 3.71, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(3,4,5-trihydroxyphenyl)urea is sourced from PubChem (CID 108871724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).