3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea

C14H22N4O — CID 23348826

IUPAC3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea
SMILESCCc1cc(C)c(N(CC)C(=O)N=C(N)N)c(C)c1
InChIInChI=1S/C14H22N4O/c1-5-11-7-9(3)12(10(4)8-11)18(6-2)14(19)17-13(15)16/h7-8H,5-6H2,1-4H3,(H4,15,16,17,19)
InChIKeyPKIYYDDMMDGKEB-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.09
Rot. Bonds3

About 3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea

3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea (PubChem CID 23348826) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea
PubChem CID23348826
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea
SMILESCCc1cc(C)c(N(CC)C(=O)N=C(N)N)c(C)c1
InChIInChI=1S/C14H22N4O/c1-5-11-7-9(3)12(10(4)8-11)18(6-2)14(19)17-13(15)16/h7-8H,5-6H2,1-4H3,(H4,15,16,17,19)
InChIKeyPKIYYDDMMDGKEB-UHFFFAOYSA-N
XLogP2.09
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea?
The IUPAC name of 3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea (CID 23348826) is 3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea.
What is the SMILES notation for 3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea?
The canonical SMILES for 3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea is CCc1cc(C)c(N(CC)C(=O)N=C(N)N)c(C)c1.
What is the InChIKey of 3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea?
The InChIKey is PKIYYDDMMDGKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-5-11-7-9(3)12(10(4)8-11)18(6-2)14(19)17-13(15)16/h7-8H,5-6H2,1-4H3,(H4,15,16,17,19).
What are the key properties of 3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea?
3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea has a molecular weight of 262.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-ethyl-1-(4-ethyl-2,6-dimethylphenyl)urea is sourced from PubChem (CID 23348826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).