4-[2-(dimethylamino)ethyl]-N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]piperazine-1-carboxamide

C20H25FN6O4 — CID 23153082

IUPAC4-[2-(dimethylamino)ethyl]-N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]piperazine-1-carboxamide
SMILESCN(C)CCN1CCN(C(=O)Nc2cc(Oc3ccc([N+](=O)[O-])cc3F)ccn2)CC1
InChIInChI=1S/C20H25FN6O4/c1-24(2)7-8-25-9-11-26(12-10-25)20(28)23-19-14-16(5-6-22-19)31-18-4-3-15(27(29)30)13-17(18)21/h3-6,13-14H,7-12H2,1-2H3,(H,22,23,28)
InChIKeyQFHLKIXLGVQDSV-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.63
Rot. Bonds7

About 4-[2-(dimethylamino)ethyl]-N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]piperazine-1-carboxamide

4-[2-(dimethylamino)ethyl]-N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 23153082) has the molecular formula C20H25FN6O4 and a molecular weight of 432.46 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]piperazine-1-carboxamide
PubChem CID23153082
Molecular FormulaC20H25FN6O4
Molecular Weight432.46 g/mol
Exact Mass432.19
IUPAC Name4-[2-(dimethylamino)ethyl]-N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]piperazine-1-carboxamide
SMILESCN(C)CCN1CCN(C(=O)Nc2cc(Oc3ccc([N+](=O)[O-])cc3F)ccn2)CC1
InChIInChI=1S/C20H25FN6O4/c1-24(2)7-8-25-9-11-26(12-10-25)20(28)23-19-14-16(5-6-22-19)31-18-4-3-15(27(29)30)13-17(18)21/h3-6,13-14H,7-12H2,1-2H3,(H,22,23,28)
InChIKeyQFHLKIXLGVQDSV-UHFFFAOYSA-N
XLogP2.63
TPSA104.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(dimethylamino)ethyl]-N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]piperazine-1-carboxamide (CID 23153082) is 4-[2-(dimethylamino)ethyl]-N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]piperazine-1-carboxamide is CN(C)CCN1CCN(C(=O)Nc2cc(Oc3ccc([N+](=O)[O-])cc3F)ccn2)CC1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is QFHLKIXLGVQDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O4/c1-24(2)7-8-25-9-11-26(12-10-25)20(28)23-19-14-16(5-6-22-19)31-18-4-3-15(27(29)30)13-17(18)21/h3-6,13-14H,7-12H2,1-2H3,(H,22,23,28).
What are the key properties of 4-[2-(dimethylamino)ethyl]-N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]piperazine-1-carboxamide?
4-[2-(dimethylamino)ethyl]-N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 432.46 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 23153082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).