N-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide

C21H25N3O5 — CID 100769274

IUPACN-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide
SMILESCCOCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cn1
InChIInChI=1S/C21H25N3O5/c1-2-28-13-14-29-19-10-7-17(15-22-19)23-20(25)21(11-3-4-12-21)16-5-8-18(9-6-16)24(26)27/h5-10,15H,2-4,11-14H2,1H3,(H,23,25)
InChIKeyXZOQKXQJPLSTOQ-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.86
Rot. Bonds9

About N-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide

N-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide (PubChem CID 100769274) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide
PubChem CID100769274
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC NameN-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide
SMILESCCOCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cn1
InChIInChI=1S/C21H25N3O5/c1-2-28-13-14-29-19-10-7-17(15-22-19)23-20(25)21(11-3-4-12-21)16-5-8-18(9-6-16)24(26)27/h5-10,15H,2-4,11-14H2,1H3,(H,23,25)
InChIKeyXZOQKXQJPLSTOQ-UHFFFAOYSA-N
XLogP3.86
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide?
The IUPAC name of N-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide (CID 100769274) is N-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide.
What is the SMILES notation for N-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide?
The canonical SMILES for N-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide is CCOCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cn1.
What is the InChIKey of N-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide?
The InChIKey is XZOQKXQJPLSTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-2-28-13-14-29-19-10-7-17(15-22-19)23-20(25)21(11-3-4-12-21)16-5-8-18(9-6-16)24(26)27/h5-10,15H,2-4,11-14H2,1H3,(H,23,25).
What are the key properties of N-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide?
N-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 100769274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).