N,N-dimethyl-3-(4-nitrophenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine

C25H35N3O4 — CID 24947572

IUPACN,N-dimethyl-3-(4-nitrophenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine
SMILESCN(C)CCC(Oc1ccc([N+](=O)[O-])cc1)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C25H35N3O4/c1-26(2)19-15-25(32-24-13-9-22(10-14-24)28(29)30)21-7-11-23(12-8-21)31-20-6-18-27-16-4-3-5-17-27/h7-14,25H,3-6,15-20H2,1-2H3
InChIKeyLMCJCKKIGOGRRE-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.92
Rot. Bonds12

About N,N-dimethyl-3-(4-nitrophenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine

N,N-dimethyl-3-(4-nitrophenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine (PubChem CID 24947572) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is N,N-dimethyl-3-(4-nitrophenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(4-nitrophenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine
PubChem CID24947572
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC NameN,N-dimethyl-3-(4-nitrophenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine
SMILESCN(C)CCC(Oc1ccc([N+](=O)[O-])cc1)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C25H35N3O4/c1-26(2)19-15-25(32-24-13-9-22(10-14-24)28(29)30)21-7-11-23(12-8-21)31-20-6-18-27-16-4-3-5-17-27/h7-14,25H,3-6,15-20H2,1-2H3
InChIKeyLMCJCKKIGOGRRE-UHFFFAOYSA-N
XLogP4.92
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.92
H-Bond Donors ≤ 50
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-Methyl-2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 14645090
4-[(4-Nitro-phenoxy)-phenyl-methyl]-piperidine
CID 9926786
N-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 14645095
1-Cyclopropylmethyl-4-(4-nitro-phenoxymethyl)-piperidine;0.75hydrate
CID 10334410
2-(2-Ethoxy-phenoxymethyl)-4-(4-nitro-benzyl)-morpholine
CID 11176211
4-Methyl-1-[4-(4-nitrophenoxy)butyl]piperidine
CID 2270709
N-(2-ethoxy-5-nitrobenzyl)-2-phenylethanamine hydrochloride
CID 2959881
4-{5-Nitro-2-[2-(4-nitrophenoxy)ethylidene]-2,3-dihydro-1-benzofuran-3-yl}morpholine
CID 5725609
1-(4-Fluoro-benzyl)-4-(4-nitro-phenoxymethyl)-piperidine
CID 10831286
N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 11111531
Ethyl 4-[3-[4-(2-nitrophenyl)phenoxy]propyl]piperazine-1-carboxylate
CID 44335389
Ethyl 4-[3-[4-(4-nitrophenyl)phenoxy]propyl]piperazine-1-carboxylate
CID 44335412

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(4-nitrophenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-(4-nitrophenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine (CID 24947572) is N,N-dimethyl-3-(4-nitrophenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(4-nitrophenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-(4-nitrophenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine is CN(C)CCC(Oc1ccc([N+](=O)[O-])cc1)c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of N,N-dimethyl-3-(4-nitrophenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine?
The InChIKey is LMCJCKKIGOGRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-26(2)19-15-25(32-24-13-9-22(10-14-24)28(29)30)21-7-11-23(12-8-21)31-20-6-18-27-16-4-3-5-17-27/h7-14,25H,3-6,15-20H2,1-2H3.
What are the key properties of N,N-dimethyl-3-(4-nitrophenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine?
N,N-dimethyl-3-(4-nitrophenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine has a molecular weight of 441.57 g/mol, XLogP of 4.92, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(4-nitrophenoxy)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine is sourced from PubChem (CID 24947572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).