1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea

C17H25N3O2 — CID 111507342

IUPAC1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea
SMILESCC(O)CC(C)(C)CNC(=O)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C17H25N3O2/c1-13(21)9-17(2,3)12-19-16(22)20(4)11-15-7-5-14(10-18)6-8-15/h5-8,13,21H,9,11-12H2,1-4H3,(H,19,22)
InChIKeyYBVIDJPXZOCVMN-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.50
Rot. Bonds6

About 1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea

1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea (PubChem CID 111507342) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea
PubChem CID111507342
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea
SMILESCC(O)CC(C)(C)CNC(=O)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C17H25N3O2/c1-13(21)9-17(2,3)12-19-16(22)20(4)11-15-7-5-14(10-18)6-8-15/h5-8,13,21H,9,11-12H2,1-4H3,(H,19,22)
InChIKeyYBVIDJPXZOCVMN-UHFFFAOYSA-N
XLogP2.50
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea 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

5-cyano-N-(4-hydroxy-2,2-dimethylpentyl)pyridine-2-carboxamide
CID 111480323
1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea
CID 47172039
3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428776
N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide
CID 54876621
2-acetamido-N-[(4-cyanophenyl)methyl]-N,3-dimethylbutanamide
CID 134054757
4-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-N-methylbenzamide
CID 39860972
1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea
CID 86987271
1-ethyl-1-(furan-3-ylmethyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111507357
4-(2-hydroxypropyl)benzonitrile
CID 66671297
N-[(4-cyanophenyl)methyl]-N-methylthiophene-3-carboxamide
CID 39859854
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555
1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea
CID 132970927

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea (CID 111507342) is 1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea is CC(O)CC(C)(C)CNC(=O)N(C)Cc1ccc(C#N)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea?
The InChIKey is YBVIDJPXZOCVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13(21)9-17(2,3)12-19-16(22)20(4)11-15-7-5-14(10-18)6-8-15/h5-8,13,21H,9,11-12H2,1-4H3,(H,19,22).
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea?
1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea has a molecular weight of 303.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea is sourced from PubChem (CID 111507342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).