(4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate

C17H15N3O4 — CID 23882023

IUPAC(4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O4/c1-2-19-15-8-7-14(9-16(15)20(22)23)17(21)24-11-13-5-3-12(10-18)4-6-13/h3-9,19H,2,11H2,1H3
InChIKeyMZVYBXSXBASQAL-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.26
Rot. Bonds6

About (4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate

(4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate (PubChem CID 23882023) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate
PubChem CID23882023
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name(4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O4/c1-2-19-15-8-7-14(9-16(15)20(22)23)17(21)24-11-13-5-3-12(10-18)4-6-13/h3-9,19H,2,11H2,1H3
InChIKeyMZVYBXSXBASQAL-UHFFFAOYSA-N
XLogP3.26
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 2673309
4-(ethylamino)-3-nitrobenzonitrile;formic acid
CID 143924089
(3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 42985548
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389583
(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
CID 60665494
[2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 9112964
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
methyl 4-(2-cyanoethylamino)-3-nitrobenzoate
CID 66987661
(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
CID 7569723
N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline
CID 62194607
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate?
The IUPAC name of (4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate (CID 23882023) is (4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate?
The canonical SMILES for (4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate is CCNc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate?
The InChIKey is MZVYBXSXBASQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-2-19-15-8-7-14(9-16(15)20(22)23)17(21)24-11-13-5-3-12(10-18)4-6-13/h3-9,19H,2,11H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate?
(4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate has a molecular weight of 325.32 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate is sourced from PubChem (CID 23882023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).