1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea

C16H19F2N3O — CID 132970927

IUPAC1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea
SMILESCN(Cc1ccc(C#N)cc1)C(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C16H19F2N3O/c1-21(11-13-4-2-12(10-19)3-5-13)15(22)20-14-6-8-16(17,18)9-7-14/h2-5,14H,6-9,11H2,1H3,(H,20,22)
InChIKeyUXPXHLYCOBNRER-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.28
Rot. Bonds3

About 1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea

1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea (PubChem CID 132970927) has the molecular formula C16H19F2N3O and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea
PubChem CID132970927
Molecular FormulaC16H19F2N3O
Molecular Weight307.34 g/mol
Exact Mass307.15
IUPAC Name1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea
SMILESCN(Cc1ccc(C#N)cc1)C(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C16H19F2N3O/c1-21(11-13-4-2-12(10-19)3-5-13)15(22)20-14-6-8-16(17,18)9-7-14/h2-5,14H,6-9,11H2,1H3,(H,20,22)
InChIKeyUXPXHLYCOBNRER-UHFFFAOYSA-N
XLogP3.28
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea
CID 62699468
4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025120
N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide
CID 54876621
1-(4-cyanophenyl)-3-cyclohexyl-1-methylurea
CID 62981204
4-cyano-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-N-methylthiophene-2-carboxamide
CID 154840868
2-(1-aminocyclobutyl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide
CID 79853828
1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea
CID 86987271
1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea
CID 111507342
1-[(4-cyanophenyl)methyl]-3-[(1-cyclohexylpyrrolidin-2-yl)methyl]-1-methylurea
CID 136539642
N-[(4-cyanophenyl)methyl]-N-methylbutanamide
CID 60737799
2-acetamido-N-[(4-cyanophenyl)methyl]-N,3-dimethylbutanamide
CID 134054757
1-benzyl-1-methyl-3-(oxolan-3-yl)urea
CID 115759352

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea (CID 132970927) is 1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea is CN(Cc1ccc(C#N)cc1)C(=O)NC1CCC(F)(F)CC1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea?
The InChIKey is UXPXHLYCOBNRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O/c1-21(11-13-4-2-12(10-19)3-5-13)15(22)20-14-6-8-16(17,18)9-7-14/h2-5,14H,6-9,11H2,1H3,(H,20,22).
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea?
1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea has a molecular weight of 307.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea is sourced from PubChem (CID 132970927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).