4-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-2-nitrophenol

C23H26N4O4 — CID 11464355

IUPAC4-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-2-nitrophenol
SMILESCc1ccc2c(OCCN3CCN(Cc4ccc(O)c([N+](=O)[O-])c4)CC3)cccc2n1
InChIInChI=1S/C23H26N4O4/c1-17-5-7-19-20(24-17)3-2-4-23(19)31-14-13-25-9-11-26(12-10-25)16-18-6-8-22(28)21(15-18)27(29)30/h2-8,15,28H,9-14,16H2,1H3
InChIKeyGCIDJPAHOAQOPY-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.35
Rot. Bonds7

About 4-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-2-nitrophenol

4-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-2-nitrophenol (PubChem CID 11464355) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-2-nitrophenol
PubChem CID11464355
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name4-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-2-nitrophenol
SMILESCc1ccc2c(OCCN3CCN(Cc4ccc(O)c([N+](=O)[O-])c4)CC3)cccc2n1
InChIInChI=1S/C23H26N4O4/c1-17-5-7-19-20(24-17)3-2-4-23(19)31-14-13-25-9-11-26(12-10-25)16-18-6-8-22(28)21(15-18)27(29)30/h2-8,15,28H,9-14,16H2,1H3
InChIKeyGCIDJPAHOAQOPY-UHFFFAOYSA-N
XLogP3.35
TPSA91.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]phenyl]butanamide
CID 90877133
4-[2-[3-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]phenoxy]ethyl]morpholine
CID 10195770
6-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 10159927
4-methyl-6-[[4-[3-(2-methylquinolin-5-yl)oxypropyl]piperazin-1-yl]methyl]-1,4-benzoxazin-3-one
CID 10139485
5-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]quinazoline
CID 11235335
N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide
CID 24865725
1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine
CID 2976731
N-cyclopentyl-3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]benzamide
CID 10195487
2-chloro-N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]acetamide
CID 69353335
(3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone
CID 87017671
2-(dimethylamino)-N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]acetamide
CID 10127673
ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate
CID 6456240

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-2-nitrophenol?
The IUPAC name of 4-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-2-nitrophenol (CID 11464355) is 4-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-2-nitrophenol.
What is the SMILES notation for 4-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-2-nitrophenol?
The canonical SMILES for 4-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-2-nitrophenol is Cc1ccc2c(OCCN3CCN(Cc4ccc(O)c([N+](=O)[O-])c4)CC3)cccc2n1.
What is the InChIKey of 4-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-2-nitrophenol?
The InChIKey is GCIDJPAHOAQOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-17-5-7-19-20(24-17)3-2-4-23(19)31-14-13-25-9-11-26(12-10-25)16-18-6-8-22(28)21(15-18)27(29)30/h2-8,15,28H,9-14,16H2,1H3.
What are the key properties of 4-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-2-nitrophenol?
4-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-2-nitrophenol has a molecular weight of 422.49 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2-methylquinolin-5-yl)oxyethyl]piperazin-1-yl]methyl]-2-nitrophenol is sourced from PubChem (CID 11464355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).