1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine

C20H25N3O3 — CID 60538847

IUPAC1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
SMILESCC(C)Oc1ccccc1CN1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H25N3O3/c1-16(2)26-20-10-6-3-7-17(20)15-21-11-13-22(14-12-21)18-8-4-5-9-19(18)23(24)25/h3-10,16H,11-15H2,1-2H3
InChIKeyYQRWNZCIIQQXTO-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.70
Rot. Bonds6

About 1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine

1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine (PubChem CID 60538847) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
PubChem CID60538847
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
SMILESCC(C)Oc1ccccc1CN1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H25N3O3/c1-16(2)26-20-10-6-3-7-17(20)15-21-11-13-22(14-12-21)18-8-4-5-9-19(18)23(24)25/h3-10,16H,11-15H2,1-2H3
InChIKeyYQRWNZCIIQQXTO-UHFFFAOYSA-N
XLogP3.70
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine 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-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(2-propan-2-yloxyphenyl)methyl]benzamide
CID 55907456
3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 78807404
2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43785458
5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 33439623
(2R)-1-methoxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 7108149
2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)ethanamine
CID 57155336
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 16656297
1-[1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]ethanol
CID 111113750
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine?
The IUPAC name of 1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine (CID 60538847) is 1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine?
The canonical SMILES for 1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine is CC(C)Oc1ccccc1CN1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine?
The InChIKey is YQRWNZCIIQQXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-16(2)26-20-10-6-3-7-17(20)15-21-11-13-22(14-12-21)18-8-4-5-9-19(18)23(24)25/h3-10,16H,11-15H2,1-2H3.
What are the key properties of 1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine?
1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine has a molecular weight of 355.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methyl]piperazine is sourced from PubChem (CID 60538847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).