1-butyl-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea

C20H26N2O2 — CID 46229464

IUPAC1-butyl-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea
SMILESCCCCN(Cc1cc(C)cc(C)c1O)C(=O)Nc1ccccc1
InChIInChI=1S/C20H26N2O2/c1-4-5-11-22(20(24)21-18-9-7-6-8-10-18)14-17-13-15(2)12-16(3)19(17)23/h6-10,12-13,23H,4-5,11,14H2,1-3H3,(H,21,24)
InChIKeyWFLDRBAFYGEDNV-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.84
Rot. Bonds6

About 1-butyl-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea

1-butyl-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea (PubChem CID 46229464) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-butyl-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-butyl-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea
PubChem CID46229464
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-butyl-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea
SMILESCCCCN(Cc1cc(C)cc(C)c1O)C(=O)Nc1ccccc1
InChIInChI=1S/C20H26N2O2/c1-4-5-11-22(20(24)21-18-9-7-6-8-10-18)14-17-13-15(2)12-16(3)19(17)23/h6-10,12-13,23H,4-5,11,14H2,1-3H3,(H,21,24)
InChIKeyWFLDRBAFYGEDNV-UHFFFAOYSA-N
XLogP4.84
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-butyl-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea?
The IUPAC name of 1-butyl-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea (CID 46229464) is 1-butyl-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea.
What is the SMILES notation for 1-butyl-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea?
The canonical SMILES for 1-butyl-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea is CCCCN(Cc1cc(C)cc(C)c1O)C(=O)Nc1ccccc1.
What is the InChIKey of 1-butyl-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea?
The InChIKey is WFLDRBAFYGEDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-4-5-11-22(20(24)21-18-9-7-6-8-10-18)14-17-13-15(2)12-16(3)19(17)23/h6-10,12-13,23H,4-5,11,14H2,1-3H3,(H,21,24).
What are the key properties of 1-butyl-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea?
1-butyl-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea has a molecular weight of 326.44 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-phenylurea is sourced from PubChem (CID 46229464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).