3-[2-[[1-(3,5-dimethylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-hydrazinyl-1-methylurea

C20H27N5O2 — CID 144635408

IUPAC3-[2-[[1-(3,5-dimethylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-hydrazinyl-1-methylurea
SMILESCC(=NOCc1c(C)cccc1NC(=O)N(C)NN)c1cc(C)cc(C)c1
InChIInChI=1S/C20H27N5O2/c1-13-9-14(2)11-17(10-13)16(4)23-27-12-18-15(3)7-6-8-19(18)22-20(26)25(5)24-21/h6-11,24H,12,21H2,1-5H3,(H,22,26)
InChIKeyGGLMDAKYNSLGFJ-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.39
Rot. Bonds6

About 3-[2-[[1-(3,5-dimethylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-hydrazinyl-1-methylurea

3-[2-[[1-(3,5-dimethylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-hydrazinyl-1-methylurea (PubChem CID 144635408) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[2-[[1-(3,5-dimethylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-hydrazinyl-1-methylurea.

Molecular Properties

Compound Name3-[2-[[1-(3,5-dimethylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-hydrazinyl-1-methylurea
PubChem CID144635408
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name3-[2-[[1-(3,5-dimethylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-hydrazinyl-1-methylurea
SMILESCC(=NOCc1c(C)cccc1NC(=O)N(C)NN)c1cc(C)cc(C)c1
InChIInChI=1S/C20H27N5O2/c1-13-9-14(2)11-17(10-13)16(4)23-27-12-18-15(3)7-6-8-19(18)22-20(26)25(5)24-21/h6-11,24H,12,21H2,1-5H3,(H,22,26)
InChIKeyGGLMDAKYNSLGFJ-UHFFFAOYSA-N
XLogP3.39
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(3,5-dimethylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-hydrazinyl-1-methylurea?
The IUPAC name of 3-[2-[[1-(3,5-dimethylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-hydrazinyl-1-methylurea (CID 144635408) is 3-[2-[[1-(3,5-dimethylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-hydrazinyl-1-methylurea.
What is the SMILES notation for 3-[2-[[1-(3,5-dimethylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-hydrazinyl-1-methylurea?
The canonical SMILES for 3-[2-[[1-(3,5-dimethylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-hydrazinyl-1-methylurea is CC(=NOCc1c(C)cccc1NC(=O)N(C)NN)c1cc(C)cc(C)c1.
What is the InChIKey of 3-[2-[[1-(3,5-dimethylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-hydrazinyl-1-methylurea?
The InChIKey is GGLMDAKYNSLGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-13-9-14(2)11-17(10-13)16(4)23-27-12-18-15(3)7-6-8-19(18)22-20(26)25(5)24-21/h6-11,24H,12,21H2,1-5H3,(H,22,26).
What are the key properties of 3-[2-[[1-(3,5-dimethylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-hydrazinyl-1-methylurea?
3-[2-[[1-(3,5-dimethylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-hydrazinyl-1-methylurea has a molecular weight of 369.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(3,5-dimethylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-1-hydrazinyl-1-methylurea is sourced from PubChem (CID 144635408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).