1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea

C19H21N3O — CID 86986474

IUPAC1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea
SMILESCCc1cccc(C)c1NC(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C19H21N3O/c1-4-17-10-5-7-14(2)18(17)21-19(23)22(3)13-16-9-6-8-15(11-16)12-20/h5-11H,4,13H2,1-3H3,(H,21,23)
InChIKeyOSVFVFRAIDEQLK-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.09
Rot. Bonds4

About 1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea

1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea (PubChem CID 86986474) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea
PubChem CID86986474
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea
SMILESCCc1cccc(C)c1NC(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C19H21N3O/c1-4-17-10-5-7-14(2)18(17)21-19(23)22(3)13-16-9-6-8-15(11-16)12-20/h5-11H,4,13H2,1-3H3,(H,21,23)
InChIKeyOSVFVFRAIDEQLK-UHFFFAOYSA-N
XLogP4.09
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea
CID 86987271
N-[(3-cyanophenyl)methyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 47024081
1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea
CID 3860890
1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea
CID 87007283
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
1,1-dibenzyl-3-(2-ethyl-6-methylphenyl)urea
CID 3835143
N-[(3-cyanophenyl)methyl]-2-(2-hydroxyphenyl)-N-methylacetamide
CID 78916774
N-[(3-cyanophenyl)methyl]-4-hydroxy-N,2-dimethylbenzamide
CID 103863635
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428776
N-[(3-cyanophenyl)methyl]-N,3-dimethylpyridine-2-carboxamide
CID 62968450

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea (CID 86986474) is 1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea is CCc1cccc(C)c1NC(=O)N(C)Cc1cccc(C#N)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea?
The InChIKey is OSVFVFRAIDEQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-4-17-10-5-7-14(2)18(17)21-19(23)22(3)13-16-9-6-8-15(11-16)12-20/h5-11H,4,13H2,1-3H3,(H,21,23).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea?
1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea has a molecular weight of 307.40 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea is sourced from PubChem (CID 86986474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).