3-[2-(diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea

C20H27N3O2 — CID 51085388

IUPAC3-[2-(diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
SMILESCCN(CC)Cc1ccccc1NC(=O)N(C)Cc1ccccc1O
InChIInChI=1S/C20H27N3O2/c1-4-23(5-2)15-16-10-6-8-12-18(16)21-20(25)22(3)14-17-11-7-9-13-19(17)24/h6-13,24H,4-5,14-15H2,1-3H3,(H,21,25)
InChIKeyBLNCBMVXRPICPH-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.90
Rot. Bonds7

About 3-[2-(diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea

3-[2-(diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea (PubChem CID 51085388) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-[2-(diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[2-(diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
PubChem CID51085388
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name3-[2-(diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
SMILESCCN(CC)Cc1ccccc1NC(=O)N(C)Cc1ccccc1O
InChIInChI=1S/C20H27N3O2/c1-4-23(5-2)15-16-10-6-8-12-18(16)21-20(25)22(3)14-17-11-7-9-13-19(17)24/h6-13,24H,4-5,14-15H2,1-3H3,(H,21,25)
InChIKeyBLNCBMVXRPICPH-UHFFFAOYSA-N
XLogP3.90
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-[2-(diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea (CID 51085388) is 3-[2-(diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[2-(diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[2-(diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea is CCN(CC)Cc1ccccc1NC(=O)N(C)Cc1ccccc1O.
What is the InChIKey of 3-[2-(diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea?
The InChIKey is BLNCBMVXRPICPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-4-23(5-2)15-16-10-6-8-12-18(16)21-20(25)22(3)14-17-11-7-9-13-19(17)24/h6-13,24H,4-5,14-15H2,1-3H3,(H,21,25).
What are the key properties of 3-[2-(diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea?
3-[2-(diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea has a molecular weight of 341.46 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 51085388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).