1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea

C16H18N2O4 — CID 108871999

IUPAC1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
SMILESCc1cccc(CCNC(=O)Nc2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/C16H18N2O4/c1-10-3-2-4-11(7-10)5-6-17-16(22)18-12-8-13(19)15(21)14(20)9-12/h2-4,7-9,19-21H,5-6H2,1H3,(H2,17,18,22)
InChIKeyYKZIDYDCOSJWDH-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.48
Rot. Bonds4

About 1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea

1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea (PubChem CID 108871999) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
PubChem CID108871999
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
SMILESCc1cccc(CCNC(=O)Nc2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/C16H18N2O4/c1-10-3-2-4-11(7-10)5-6-17-16(22)18-12-8-13(19)15(21)14(20)9-12/h2-4,7-9,19-21H,5-6H2,1H3,(H2,17,18,22)
InChIKeyYKZIDYDCOSJWDH-UHFFFAOYSA-N
XLogP2.48
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.48
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-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea
CID 108871988
1-(4-anilinophenyl)-3-[2-(3-methylphenyl)ethyl]urea
CID 108900768
2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid
CID 108900747
1-[2-(4-fluorophenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
CID 108871934
ethyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]benzoate
CID 108900678
1-[2-(3-methylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)urea
CID 108900770
1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108900783
1-[2-(3-methylphenyl)ethyl]-3-(5-methyl-2-pyridinyl)urea
CID 108900857
1-[2-(3-methylphenyl)ethyl]-3-prop-1-en-2-ylurea
CID 108910466
1-(5-bromofuran-2-yl)-3-[2-(3-methylphenyl)ethyl]urea
CID 108873114
N'-(4-chlorophenyl)-N-[2-(3-methylphenyl)ethyl]oxamide
CID 60611333
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-[2-(3-methylphenyl)ethyl]urea
CID 108873487

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea?
The IUPAC name of 1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea (CID 108871999) is 1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea.
What is the SMILES notation for 1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea?
The canonical SMILES for 1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea is Cc1cccc(CCNC(=O)Nc2cc(O)c(O)c(O)c2)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea?
The InChIKey is YKZIDYDCOSJWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10-3-2-4-11(7-10)5-6-17-16(22)18-12-8-13(19)15(21)14(20)9-12/h2-4,7-9,19-21H,5-6H2,1H3,(H2,17,18,22).
What are the key properties of 1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea?
1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea has a molecular weight of 302.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea is sourced from PubChem (CID 108871999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).