1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea

C22H30N2O2 — CID 102226044

IUPAC1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(CO)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H30N2O2/c1-21(2,3)16-11-17(22(4,5)6)13-19(12-16)24-20(26)23-18-9-7-15(14-25)8-10-18/h7-13,25H,14H2,1-6H3,(H2,23,24,26)
InChIKeyAPFMUNZOTXASGQ-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.42
Rot. Bonds3

About 1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea

1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea (PubChem CID 102226044) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea
PubChem CID102226044
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(CO)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H30N2O2/c1-21(2,3)16-11-17(22(4,5)6)13-19(12-16)24-20(26)23-18-9-7-15(14-25)8-10-18/h7-13,25H,14H2,1-6H3,(H2,23,24,26)
InChIKeyAPFMUNZOTXASGQ-UHFFFAOYSA-N
XLogP5.42
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-ditert-butylphenyl)-3-[4-[(5-hydroxypentylamino)methyl]phenyl]urea
CID 132515421
1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)urea
CID 64794146
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)urea
CID 58441349
1-(3,5-ditert-butylphenyl)-3-[[2,3,4,5,6-pentakis[[(3,5-ditert-butylphenyl)carbamoylamino]methyl]phenyl]methyl]urea
CID 132511505
1-(4-tert-butylphenyl)-3-(3,5-dimethylphenyl)urea
CID 108884862
1-(4-tert-butylphenyl)-3-(3,4,5-trihydroxyphenyl)urea
CID 108871893
methyl N-[4-(hydroxymethyl)phenyl]carbamate
CID 64793961
N-[4-(hydroxymethyl)phenyl]-2-methyl-2-methylsulfonylpropanamide
CID 64792642
N-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112603178
[2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7541303
2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid
CID 116537436
1-[5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(4-chlorophenyl)urea
CID 3600875

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea (CID 102226044) is 1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(CO)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea?
The InChIKey is APFMUNZOTXASGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-21(2,3)16-11-17(22(4,5)6)13-19(12-16)24-20(26)23-18-9-7-15(14-25)8-10-18/h7-13,25H,14H2,1-6H3,(H2,23,24,26).
What are the key properties of 1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea?
1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea has a molecular weight of 354.49 g/mol, XLogP of 5.42, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 102226044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).