N-[2-[2-[4-[(3-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine

C22H28N2O5 — CID 171350531

IUPACN-[2-[2-[4-[(3-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine
SMILESO=[N+]([O-])c1cccc(COc2ccc(OCCOCCNC3CCCC3)cc2)c1
InChIInChI=1S/C22H28N2O5/c25-24(26)20-7-3-4-18(16-20)17-29-22-10-8-21(9-11-22)28-15-14-27-13-12-23-19-5-1-2-6-19/h3-4,7-11,16,19,23H,1-2,5-6,12-15,17H2
InChIKeyYNHZCMDMKQELHR-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.10
Rot. Bonds12

About N-[2-[2-[4-[(3-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine

N-[2-[2-[4-[(3-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine (PubChem CID 171350531) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[2-[2-[4-[(3-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine.

Molecular Properties

Compound NameN-[2-[2-[4-[(3-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine
PubChem CID171350531
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC NameN-[2-[2-[4-[(3-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine
SMILESO=[N+]([O-])c1cccc(COc2ccc(OCCOCCNC3CCCC3)cc2)c1
InChIInChI=1S/C22H28N2O5/c25-24(26)20-7-3-4-18(16-20)17-29-22-10-8-21(9-11-22)28-15-14-27-13-12-23-19-5-1-2-6-19/h3-4,7-11,16,19,23H,1-2,5-6,12-15,17H2
InChIKeyYNHZCMDMKQELHR-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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Related Compounds

N-[2-[2-[4-[(4-phenylmethoxyphenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine
CID 171349576
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
1-(cyclohexyloxymethyl)-3-nitrobenzene
CID 11264832
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide
CID 173111682
(3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 68994127
N-[2-[(3-methoxyphenyl)methoxy]ethyl]cyclohexanamine
CID 62565943
4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
CID 43108766
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
N-[3-(4-nitrophenoxy)propyl]cyclopentanamine;oxalic acid
CID 2949061

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[(3-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine?
The IUPAC name of N-[2-[2-[4-[(3-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine (CID 171350531) is N-[2-[2-[4-[(3-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine.
What is the SMILES notation for N-[2-[2-[4-[(3-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine?
The canonical SMILES for N-[2-[2-[4-[(3-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine is O=[N+]([O-])c1cccc(COc2ccc(OCCOCCNC3CCCC3)cc2)c1.
What is the InChIKey of N-[2-[2-[4-[(3-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine?
The InChIKey is YNHZCMDMKQELHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c25-24(26)20-7-3-4-18(16-20)17-29-22-10-8-21(9-11-22)28-15-14-27-13-12-23-19-5-1-2-6-19/h3-4,7-11,16,19,23H,1-2,5-6,12-15,17H2.
What are the key properties of N-[2-[2-[4-[(3-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine?
N-[2-[2-[4-[(3-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-[(3-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine is sourced from PubChem (CID 171350531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).