2-(dimethylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide

C17H22N4O4 — CID 4875700

IUPAC2-(dimethylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCC(c1ccco1)N(C)C
InChIInChI=1S/C17H22N4O4/c1-19(2)14-8-7-12(21(23)24)10-13(14)17(22)18-11-15(20(3)4)16-6-5-9-25-16/h5-10,15H,11H2,1-4H3,(H,18,22)
InChIKeyRPYAEYUCDCYFCO-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.29
Rot. Bonds7

About 2-(dimethylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide

2-(dimethylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide (PubChem CID 4875700) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide
PubChem CID4875700
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name2-(dimethylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCC(c1ccco1)N(C)C
InChIInChI=1S/C17H22N4O4/c1-19(2)14-8-7-12(21(23)24)10-13(14)17(22)18-11-15(20(3)4)16-6-5-9-25-16/h5-10,15H,11H2,1-4H3,(H,18,22)
InChIKeyRPYAEYUCDCYFCO-UHFFFAOYSA-N
XLogP2.29
TPSA91.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 2-(dimethylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-(dimethylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide (CID 4875700) is 2-(dimethylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-(dimethylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-(dimethylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCC(c1ccco1)N(C)C.
What is the InChIKey of 2-(dimethylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide?
The InChIKey is RPYAEYUCDCYFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-19(2)14-8-7-12(21(23)24)10-13(14)17(22)18-11-15(20(3)4)16-6-5-9-25-16/h5-10,15H,11H2,1-4H3,(H,18,22).
What are the key properties of 2-(dimethylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide?
2-(dimethylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide has a molecular weight of 346.39 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 4875700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).