4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-(4-nitrophenyl)ethyl]piperidin-4-ol

C25H35N3O4 — CID 12988837

IUPAC4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-(4-nitrophenyl)ethyl]piperidin-4-ol
SMILESCC(C)Oc1ccc(N(C)CCC2(O)CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C25H35N3O4/c1-20(2)32-24-10-8-22(9-11-24)26(3)17-13-25(29)14-18-27(19-15-25)16-12-21-4-6-23(7-5-21)28(30)31/h4-11,20,29H,12-19H2,1-3H3
InChIKeyOILXVMSWGFCABQ-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.28
Rot. Bonds10

About 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-(4-nitrophenyl)ethyl]piperidin-4-ol

4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-(4-nitrophenyl)ethyl]piperidin-4-ol (PubChem CID 12988837) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-(4-nitrophenyl)ethyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-(4-nitrophenyl)ethyl]piperidin-4-ol
PubChem CID12988837
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-(4-nitrophenyl)ethyl]piperidin-4-ol
SMILESCC(C)Oc1ccc(N(C)CCC2(O)CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C25H35N3O4/c1-20(2)32-24-10-8-22(9-11-24)26(3)17-13-25(29)14-18-27(19-15-25)16-12-21-4-6-23(7-5-21)28(30)31/h4-11,20,29H,12-19H2,1-3H3
InChIKeyOILXVMSWGFCABQ-UHFFFAOYSA-N
XLogP4.28
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

1-[2-(4-fluorophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
CID 15550327
1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
CID 18002847
methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride
CID 18002836
1-[2-(3-methylphenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
CID 18002884
4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[(2-nitrophenyl)methyl]piperidin-4-ol;dihydrochloride
CID 21300857
1-[2-(2-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride
CID 18002900
4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile
CID 21300628
4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-(2-phenoxyethyl)piperidin-4-ol;dihydrochloride
CID 21300860
1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride
CID 21300652
1-[(3-chlorophenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride
CID 21300675
1-[(2-methoxyphenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
CID 21300668
4,4-difluoro-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 25223383

Frequently Asked Questions

What is the IUPAC name of 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-(4-nitrophenyl)ethyl]piperidin-4-ol?
The IUPAC name of 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-(4-nitrophenyl)ethyl]piperidin-4-ol (CID 12988837) is 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-(4-nitrophenyl)ethyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-(4-nitrophenyl)ethyl]piperidin-4-ol?
The canonical SMILES for 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-(4-nitrophenyl)ethyl]piperidin-4-ol is CC(C)Oc1ccc(N(C)CCC2(O)CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-(4-nitrophenyl)ethyl]piperidin-4-ol?
The InChIKey is OILXVMSWGFCABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-20(2)32-24-10-8-22(9-11-24)26(3)17-13-25(29)14-18-27(19-15-25)16-12-21-4-6-23(7-5-21)28(30)31/h4-11,20,29H,12-19H2,1-3H3.
What are the key properties of 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-(4-nitrophenyl)ethyl]piperidin-4-ol?
4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-(4-nitrophenyl)ethyl]piperidin-4-ol has a molecular weight of 441.57 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-(4-nitrophenyl)ethyl]piperidin-4-ol is sourced from PubChem (CID 12988837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).