diethyl 2-[[4-[(3-aminophenyl)carbamoyl]phenyl]diazenyl]propanedioate

C20H22N4O5 — CID 123929462

IUPACdiethyl 2-[[4-[(3-aminophenyl)carbamoyl]phenyl]diazenyl]propanedioate
SMILESCCOC(=O)C(/N=N/c1ccc(C(=O)Nc2cccc(N)c2)cc1)C(=O)OCC
InChIInChI=1S/C20H22N4O5/c1-3-28-19(26)17(20(27)29-4-2)24-23-15-10-8-13(9-11-15)18(25)22-16-7-5-6-14(21)12-16/h5-12,17H,3-4,21H2,1-2H3,(H,22,25)/b24-23+
InChIKeyBXYDMHSARNOVBD-WCWDXBQESA-N
MW398.42 g/mol
LogP3.10
Rot. Bonds8

About diethyl 2-[[4-[(3-aminophenyl)carbamoyl]phenyl]diazenyl]propanedioate

diethyl 2-[[4-[(3-aminophenyl)carbamoyl]phenyl]diazenyl]propanedioate (PubChem CID 123929462) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is diethyl 2-[[4-[(3-aminophenyl)carbamoyl]phenyl]diazenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[(3-aminophenyl)carbamoyl]phenyl]diazenyl]propanedioate
PubChem CID123929462
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Namediethyl 2-[[4-[(3-aminophenyl)carbamoyl]phenyl]diazenyl]propanedioate
SMILESCCOC(=O)C(/N=N/c1ccc(C(=O)Nc2cccc(N)c2)cc1)C(=O)OCC
InChIInChI=1S/C20H22N4O5/c1-3-28-19(26)17(20(27)29-4-2)24-23-15-10-8-13(9-11-15)18(25)22-16-7-5-6-14(21)12-16/h5-12,17H,3-4,21H2,1-2H3,(H,22,25)/b24-23+
InChIKeyBXYDMHSARNOVBD-WCWDXBQESA-N
XLogP3.10
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminophenyl)-2-ethoxypropanamide
CID 16782214
ethyl N-[3-[[4-(ethoxycarbonylamino)benzoyl]amino]phenyl]carbamate
CID 110178338
N-(3-aminophenyl)-4-formylbenzamide
CID 57292924
3-amino-N-[3-[(4-aminobenzoyl)amino]phenyl]benzamide
CID 121331562
ethyl 3-[(4-propan-2-ylbenzoyl)amino]benzoate
CID 1406449
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
N-(3-aminophenyl)-3-hydroxy-4-methoxybenzamide
CID 79726483
propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate
CID 170922511
N-(3-aminophenyl)-4-[(4-oxo-1-pyridinyl)methyl]benzamide
CID 92939420
4-amino-N-[4-[[4-[(4-aminobenzoyl)amino]phenyl]diazenyl]phenyl]benzamide
CID 134597340
ethyl 3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17066429
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[(3-aminophenyl)carbamoyl]phenyl]diazenyl]propanedioate?
The IUPAC name of diethyl 2-[[4-[(3-aminophenyl)carbamoyl]phenyl]diazenyl]propanedioate (CID 123929462) is diethyl 2-[[4-[(3-aminophenyl)carbamoyl]phenyl]diazenyl]propanedioate.
What is the SMILES notation for diethyl 2-[[4-[(3-aminophenyl)carbamoyl]phenyl]diazenyl]propanedioate?
The canonical SMILES for diethyl 2-[[4-[(3-aminophenyl)carbamoyl]phenyl]diazenyl]propanedioate is CCOC(=O)C(/N=N/c1ccc(C(=O)Nc2cccc(N)c2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[(3-aminophenyl)carbamoyl]phenyl]diazenyl]propanedioate?
The InChIKey is BXYDMHSARNOVBD-WCWDXBQESA-N. The full InChI is InChI=1S/C20H22N4O5/c1-3-28-19(26)17(20(27)29-4-2)24-23-15-10-8-13(9-11-15)18(25)22-16-7-5-6-14(21)12-16/h5-12,17H,3-4,21H2,1-2H3,(H,22,25)/b24-23+.
What are the key properties of diethyl 2-[[4-[(3-aminophenyl)carbamoyl]phenyl]diazenyl]propanedioate?
diethyl 2-[[4-[(3-aminophenyl)carbamoyl]phenyl]diazenyl]propanedioate has a molecular weight of 398.42 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[(3-aminophenyl)carbamoyl]phenyl]diazenyl]propanedioate is sourced from PubChem (CID 123929462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).