2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine

C15H19N5O2 — CID 120870371

IUPAC2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine
SMILESCn1ccnc1C1CNCCN1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N5O2/c1-18-7-6-17-15(18)14-10-16-5-8-19(14)11-12-3-2-4-13(9-12)20(21)22/h2-4,6-7,9,14,16H,5,8,10-11H2,1H3
InChIKeyRKHJGQJDPRHJDD-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.47
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine

2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine (PubChem CID 120870371) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine
PubChem CID120870371
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine
SMILESCn1ccnc1C1CNCCN1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N5O2/c1-18-7-6-17-15(18)14-10-16-5-8-19(14)11-12-3-2-4-13(9-12)20(21)22/h2-4,6-7,9,14,16H,5,8,10-11H2,1H3
InChIKeyRKHJGQJDPRHJDD-UHFFFAOYSA-N
XLogP1.47
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.47
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'}

Analyze 2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)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-[(4-chloro-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120911725
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 120878211
1-[(3-ethylsulfanylphenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120911795
1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755563
1-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine
CID 120911740
1-[(4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120869959
1-[(2,3-difluorophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine
CID 120869814
1-[[3-(cyclohexylmethoxy)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120911827
1-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine
CID 120912272
1-[(2,6-dichlorophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine
CID 120870214
1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine
CID 120870987
1-[(1-benzylimidazol-2-yl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120912277

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine?
The IUPAC name of 2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine (CID 120870371) is 2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine is Cn1ccnc1C1CNCCN1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine?
The InChIKey is RKHJGQJDPRHJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-18-7-6-17-15(18)14-10-16-5-8-19(14)11-12-3-2-4-13(9-12)20(21)22/h2-4,6-7,9,14,16H,5,8,10-11H2,1H3.
What are the key properties of 2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine?
2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine has a molecular weight of 301.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 120870371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).