1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea

C12H15N3O — CID 112726627

IUPAC1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C12H15N3O/c1-14(2)12(16)15(3)9-11-6-4-5-10(7-11)8-13/h4-7H,9H2,1-3H3
InChIKeyZNAZFGFQGIRYIY-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.67
Rot. Bonds2

About 1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea

1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea (PubChem CID 112726627) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
PubChem CID112726627
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C12H15N3O/c1-14(2)12(16)15(3)9-11-6-4-5-10(7-11)8-13/h4-7H,9H2,1-3H3
InChIKeyZNAZFGFQGIRYIY-UHFFFAOYSA-N
XLogP1.67
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154209
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
N-[(3-cyanophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47161979
1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154096
2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 54978960
N-[(3-cyanophenyl)methyl]-2-(2-hydroxyphenyl)-N-methylacetamide
CID 78916774
N-[(3-cyanophenyl)methyl]-3-hydroxy-N-methylbenzamide
CID 62968287
N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide
CID 79152015
2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide
CID 114291466

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea (CID 112726627) is 1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea is CN(C)C(=O)N(C)Cc1cccc(C#N)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea?
The InChIKey is ZNAZFGFQGIRYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-14(2)12(16)15(3)9-11-6-4-5-10(7-11)8-13/h4-7H,9H2,1-3H3.
What are the key properties of 1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea?
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea has a molecular weight of 217.27 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea is sourced from PubChem (CID 112726627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).