N-[2-[2-[4-[(4-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine

C22H28N2O5 — CID 171344230

IUPACN-[2-[2-[4-[(4-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine
SMILESO=[N+]([O-])c1ccc(COc2ccc(OCCOCCNC3CCCC3)cc2)cc1
InChIInChI=1S/C22H28N2O5/c25-24(26)20-7-5-18(6-8-20)17-29-22-11-9-21(10-12-22)28-16-15-27-14-13-23-19-3-1-2-4-19/h5-12,19,23H,1-4,13-17H2
InChIKeyRYNPLVXMRIFZTD-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.10
Rot. Bonds12

About N-[2-[2-[4-[(4-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine

N-[2-[2-[4-[(4-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine (PubChem CID 171344230) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[2-[2-[4-[(4-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine.

Molecular Properties

Compound NameN-[2-[2-[4-[(4-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine
PubChem CID171344230
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC NameN-[2-[2-[4-[(4-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine
SMILESO=[N+]([O-])c1ccc(COc2ccc(OCCOCCNC3CCCC3)cc2)cc1
InChIInChI=1S/C22H28N2O5/c25-24(26)20-7-5-18(6-8-20)17-29-22-11-9-21(10-12-22)28-16-15-27-14-13-23-19-3-1-2-4-19/h5-12,19,23H,1-4,13-17H2
InChIKeyRYNPLVXMRIFZTD-UHFFFAOYSA-N
XLogP4.10
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.10
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-[2-[2-[4-[(4-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine?
The IUPAC name of N-[2-[2-[4-[(4-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine (CID 171344230) is N-[2-[2-[4-[(4-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine.
What is the SMILES notation for N-[2-[2-[4-[(4-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine?
The canonical SMILES for N-[2-[2-[4-[(4-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine is O=[N+]([O-])c1ccc(COc2ccc(OCCOCCNC3CCCC3)cc2)cc1.
What is the InChIKey of N-[2-[2-[4-[(4-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine?
The InChIKey is RYNPLVXMRIFZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c25-24(26)20-7-5-18(6-8-20)17-29-22-11-9-21(10-12-22)28-16-15-27-14-13-23-19-3-1-2-4-19/h5-12,19,23H,1-4,13-17H2.
What are the key properties of N-[2-[2-[4-[(4-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine?
N-[2-[2-[4-[(4-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine has a molecular weight of 400.48 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[(4-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine is sourced from PubChem (CID 171344230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).