1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea

C20H23N3O — CID 86987271

IUPAC1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea
SMILESCCc1cccc(CC)c1NC(=O)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C20H23N3O/c1-4-17-7-6-8-18(5-2)19(17)22-20(24)23(3)14-16-11-9-15(13-21)10-12-16/h6-12H,4-5,14H2,1-3H3,(H,22,24)
InChIKeyFVCIZMAWCVPCRW-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.35
Rot. Bonds5

About 1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea

1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea (PubChem CID 86987271) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea
PubChem CID86987271
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea
SMILESCCc1cccc(CC)c1NC(=O)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C20H23N3O/c1-4-17-7-6-8-18(5-2)19(17)22-20(24)23(3)14-16-11-9-15(13-21)10-12-16/h6-12H,4-5,14H2,1-3H3,(H,22,24)
InChIKeyFVCIZMAWCVPCRW-UHFFFAOYSA-N
XLogP4.35
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea
CID 86986474
4-cyano-N-(2,6-diethylphenyl)benzamide
CID 2592061
2-[(2,6-diethylphenyl)carbamoyl-methylamino]acetic acid
CID 43318386
2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine
CID 111052309
N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide
CID 54876621
N-[(4-cyanophenyl)methyl]-N-methylbutanamide
CID 60737799
N-[(4-cyanophenyl)methyl]-2-(2,6-dichlorophenyl)-N-methylacetamide
CID 39858894
3-(2,6-diethylphenyl)-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 47489186
3-(4-cyanophenyl)-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 31947728
1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea
CID 3860890
1-[(4-cyanophenyl)methyl]-3-[4-(dimethylamino)pyrimidin-5-yl]-1-methylurea
CID 86787104
1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea
CID 47172039

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea (CID 86987271) is 1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea is CCc1cccc(CC)c1NC(=O)N(C)Cc1ccc(C#N)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea?
The InChIKey is FVCIZMAWCVPCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-4-17-7-6-8-18(5-2)19(17)22-20(24)23(3)14-16-11-9-15(13-21)10-12-16/h6-12H,4-5,14H2,1-3H3,(H,22,24).
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea?
1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea has a molecular weight of 321.42 g/mol, XLogP of 4.35, 5 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-(2,6-diethylphenyl)-1-methylurea is sourced from PubChem (CID 86987271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).