methyl 4-[[4-(diethylamino)phenyl]diazenyl]benzoate

C18H21N3O2 — CID 171383993

IUPACmethyl 4-[[4-(diethylamino)phenyl]diazenyl]benzoate
SMILESCCN(CC)c1ccc(/N=N/c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C18H21N3O2/c1-4-21(5-2)17-12-10-16(11-13-17)20-19-15-8-6-14(7-9-15)18(22)23-3/h6-13H,4-5H2,1-3H3/b20-19+
InChIKeyXNMHKZMGKBYDMA-FMQUCBEESA-N
MW311.39 g/mol
LogP4.73
Rot. Bonds6

About methyl 4-[[4-(diethylamino)phenyl]diazenyl]benzoate

methyl 4-[[4-(diethylamino)phenyl]diazenyl]benzoate (PubChem CID 171383993) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is methyl 4-[[4-(diethylamino)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(diethylamino)phenyl]diazenyl]benzoate
PubChem CID171383993
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Namemethyl 4-[[4-(diethylamino)phenyl]diazenyl]benzoate
SMILESCCN(CC)c1ccc(/N=N/c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C18H21N3O2/c1-4-21(5-2)17-12-10-16(11-13-17)20-19-15-8-6-14(7-9-15)18(22)23-3/h6-13H,4-5H2,1-3H3/b20-19+
InChIKeyXNMHKZMGKBYDMA-FMQUCBEESA-N
XLogP4.73
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(diethylamino)phenyl]diazenyl]benzoate?
The IUPAC name of methyl 4-[[4-(diethylamino)phenyl]diazenyl]benzoate (CID 171383993) is methyl 4-[[4-(diethylamino)phenyl]diazenyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(diethylamino)phenyl]diazenyl]benzoate?
The canonical SMILES for methyl 4-[[4-(diethylamino)phenyl]diazenyl]benzoate is CCN(CC)c1ccc(/N=N/c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(diethylamino)phenyl]diazenyl]benzoate?
The InChIKey is XNMHKZMGKBYDMA-FMQUCBEESA-N. The full InChI is InChI=1S/C18H21N3O2/c1-4-21(5-2)17-12-10-16(11-13-17)20-19-15-8-6-14(7-9-15)18(22)23-3/h6-13H,4-5H2,1-3H3/b20-19+.
What are the key properties of methyl 4-[[4-(diethylamino)phenyl]diazenyl]benzoate?
methyl 4-[[4-(diethylamino)phenyl]diazenyl]benzoate has a molecular weight of 311.39 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(diethylamino)phenyl]diazenyl]benzoate is sourced from PubChem (CID 171383993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).