2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone

C14H21N5O4 — CID 119890665

IUPAC2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
SMILESCOCCNCC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C14H21N5O4/c1-23-7-5-15-9-14(20)18-6-4-11(10-18)17-13-3-2-12(8-16-13)19(21)22/h2-3,8,11,15H,4-7,9-10H2,1H3,(H,16,17)
InChIKeyPZAKEBCTZXPAQW-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.24
Rot. Bonds8

About 2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone

2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone (PubChem CID 119890665) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
PubChem CID119890665
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
SMILESCOCCNCC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C14H21N5O4/c1-23-7-5-15-9-14(20)18-6-4-11(10-18)17-13-3-2-12(8-16-13)19(21)22/h2-3,8,11,15H,4-7,9-10H2,1H3,(H,16,17)
InChIKeyPZAKEBCTZXPAQW-UHFFFAOYSA-N
XLogP0.24
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone (CID 119890665) is 2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone is COCCNCC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of 2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone?
The InChIKey is PZAKEBCTZXPAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-23-7-5-15-9-14(20)18-6-4-11(10-18)17-13-3-2-12(8-16-13)19(21)22/h2-3,8,11,15H,4-7,9-10H2,1H3,(H,16,17).
What are the key properties of 2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone?
2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone has a molecular weight of 323.35 g/mol, XLogP of 0.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 119890665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).