2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol

C20H25N3O4 — CID 141062176

IUPAC2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol
SMILESCOc1ccc([N+](=O)[O-])c(CN2CCN(CCc3ccccc3O)CC2)c1
InChIInChI=1S/C20H25N3O4/c1-27-18-6-7-19(23(25)26)17(14-18)15-22-12-10-21(11-13-22)9-8-16-4-2-3-5-20(16)24/h2-7,14,24H,8-13,15H2,1H3
InChIKeyBZAXKNBFOVVUPO-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.67
Rot. Bonds7

About 2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol

2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol (PubChem CID 141062176) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol.

Molecular Properties

Compound Name2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol
PubChem CID141062176
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol
SMILESCOc1ccc([N+](=O)[O-])c(CN2CCN(CCc3ccccc3O)CC2)c1
InChIInChI=1S/C20H25N3O4/c1-27-18-6-7-19(23(25)26)17(14-18)15-22-12-10-21(11-13-22)9-8-16-4-2-3-5-20(16)24/h2-7,14,24H,8-13,15H2,1H3
InChIKeyBZAXKNBFOVVUPO-UHFFFAOYSA-N
XLogP2.67
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[(4-methoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 9130212
1-(3-methoxyphenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 782035
4-methoxy-2-[(4-propylpiperazin-1-yl)methyl]phenol
CID 82975290
1-(4-methoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 1122437
1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine
CID 58181207
2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 90483640
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 783532
ethane;5-methoxy-2-nitrophenol
CID 143133372
4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide
CID 46158972

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol?
The IUPAC name of 2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol (CID 141062176) is 2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol.
What is the SMILES notation for 2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol?
The canonical SMILES for 2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol is COc1ccc([N+](=O)[O-])c(CN2CCN(CCc3ccccc3O)CC2)c1.
What is the InChIKey of 2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol?
The InChIKey is BZAXKNBFOVVUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-27-18-6-7-19(23(25)26)17(14-18)15-22-12-10-21(11-13-22)9-8-16-4-2-3-5-20(16)24/h2-7,14,24H,8-13,15H2,1H3.
What are the key properties of 2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol?
2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol has a molecular weight of 371.44 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol is sourced from PubChem (CID 141062176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).