1-diazenyl-1-methyl-3-[3-methyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]urea

C22H27N5O2 — CID 144635561

IUPAC1-diazenyl-1-methyl-3-[3-methyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]urea
SMILES[H]/N=N/N(C)C(=O)Nc1cccc(C)c1CON=C(C)c1cccc2c1CCCC2
InChIInChI=1S/C22H27N5O2/c1-15-8-6-13-21(24-22(28)27(3)26-23)20(15)14-29-25-16(2)18-12-7-10-17-9-4-5-11-19(17)18/h6-8,10,12-13,23H,4-5,9,11,14H2,1-3H3,(H,24,28)/b25-16?,26-23+
InChIKeyPGJSQMTWJRNJAX-QDCAOOORSA-N
MW393.49 g/mol
LogP5.22
Rot. Bonds6

About 1-diazenyl-1-methyl-3-[3-methyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]urea

1-diazenyl-1-methyl-3-[3-methyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]urea (PubChem CID 144635561) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-diazenyl-1-methyl-3-[3-methyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]urea.

Molecular Properties

Compound Name1-diazenyl-1-methyl-3-[3-methyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]urea
PubChem CID144635561
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-diazenyl-1-methyl-3-[3-methyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]urea
SMILES[H]/N=N/N(C)C(=O)Nc1cccc(C)c1CON=C(C)c1cccc2c1CCCC2
InChIInChI=1S/C22H27N5O2/c1-15-8-6-13-21(24-22(28)27(3)26-23)20(15)14-29-25-16(2)18-12-7-10-17-9-4-5-11-19(17)18/h6-8,10,12-13,23H,4-5,9,11,14H2,1-3H3,(H,24,28)/b25-16?,26-23+
InChIKeyPGJSQMTWJRNJAX-QDCAOOORSA-N
XLogP5.22
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 1-diazenyl-1-methyl-3-[3-methyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]urea?
The IUPAC name of 1-diazenyl-1-methyl-3-[3-methyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]urea (CID 144635561) is 1-diazenyl-1-methyl-3-[3-methyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]urea.
What is the SMILES notation for 1-diazenyl-1-methyl-3-[3-methyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]urea?
The canonical SMILES for 1-diazenyl-1-methyl-3-[3-methyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]urea is [H]/N=N/N(C)C(=O)Nc1cccc(C)c1CON=C(C)c1cccc2c1CCCC2.
What is the InChIKey of 1-diazenyl-1-methyl-3-[3-methyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]urea?
The InChIKey is PGJSQMTWJRNJAX-QDCAOOORSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15-8-6-13-21(24-22(28)27(3)26-23)20(15)14-29-25-16(2)18-12-7-10-17-9-4-5-11-19(17)18/h6-8,10,12-13,23H,4-5,9,11,14H2,1-3H3,(H,24,28)/b25-16?,26-23+.
What are the key properties of 1-diazenyl-1-methyl-3-[3-methyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]urea?
1-diazenyl-1-methyl-3-[3-methyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]urea has a molecular weight of 393.49 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazenyl-1-methyl-3-[3-methyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]urea is sourced from PubChem (CID 144635561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).