1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol

C19H23N3O4 — CID 4019021

IUPAC1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol
SMILESO=[N+]([O-])c1ccc(OCc2ccccc2)c(C(O)CN2CCNCC2)c1
InChIInChI=1S/C19H23N3O4/c23-18(13-21-10-8-20-9-11-21)17-12-16(22(24)25)6-7-19(17)26-14-15-4-2-1-3-5-15/h1-7,12,18,20,23H,8-11,13-14H2
InChIKeyBUZWASIDWMJBOT-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.11
Rot. Bonds7

About 1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol

1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol (PubChem CID 4019021) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol.

Molecular Properties

Compound Name1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol
PubChem CID4019021
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol
SMILESO=[N+]([O-])c1ccc(OCc2ccccc2)c(C(O)CN2CCNCC2)c1
InChIInChI=1S/C19H23N3O4/c23-18(13-21-10-8-20-9-11-21)17-12-16(22(24)25)6-7-19(17)26-14-15-4-2-1-3-5-15/h1-7,12,18,20,23H,8-11,13-14H2
InChIKeyBUZWASIDWMJBOT-UHFFFAOYSA-N
XLogP2.11
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.11
H-Bond Donors ≤ 52
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'}

Analyze 1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol
CID 4690374
1-(2-phenylmethoxy-5-propylphenyl)-2-piperazin-1-ylethanol
CID 4676253
1-(5-butan-2-yl-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol
CID 3876367
1-(3-bromo-4-phenylmethoxyphenyl)-2-piperazin-1-ylethanol
CID 4303694
1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol
CID 141118408
1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol
CID 65448890
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783
(2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol
CID 11738205
(1R)-1-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]ethanol
CID 104890071
4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061
2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
1-[2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 43503886

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol?
The IUPAC name of 1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol (CID 4019021) is 1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol.
What is the SMILES notation for 1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol?
The canonical SMILES for 1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol is O=[N+]([O-])c1ccc(OCc2ccccc2)c(C(O)CN2CCNCC2)c1.
What is the InChIKey of 1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol?
The InChIKey is BUZWASIDWMJBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c23-18(13-21-10-8-20-9-11-21)17-12-16(22(24)25)6-7-19(17)26-14-15-4-2-1-3-5-15/h1-7,12,18,20,23H,8-11,13-14H2.
What are the key properties of 1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol?
1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol has a molecular weight of 357.41 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol is sourced from PubChem (CID 4019021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).