4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide

C16H17N3O4 — CID 25175301

IUPAC4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide
SMILESCCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4/c1-3-17-14-8-7-11(9-15(14)19(21)22)16(20)18-12-5-4-6-13(10-12)23-2/h4-10,17H,3H2,1-2H3,(H,18,20)
InChIKeyHRMDEJZIVWLYCR-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.29
Rot. Bonds6

About 4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide

4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide (PubChem CID 25175301) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide
PubChem CID25175301
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide
SMILESCCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4/c1-3-17-14-8-7-11(9-15(14)19(21)22)16(20)18-12-5-4-6-13(10-12)23-2/h4-10,17H,3H2,1-2H3,(H,18,20)
InChIKeyHRMDEJZIVWLYCR-UHFFFAOYSA-N
XLogP3.29
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide?
The IUPAC name of 4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide (CID 25175301) is 4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide is CCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide?
The InChIKey is HRMDEJZIVWLYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-3-17-14-8-7-11(9-15(14)19(21)22)16(20)18-12-5-4-6-13(10-12)23-2/h4-10,17H,3H2,1-2H3,(H,18,20).
What are the key properties of 4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide?
4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide has a molecular weight of 315.33 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 25175301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).