1-[(4-chloro-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride

C15H19Cl2N5O2 — CID 120911725

IUPAC1-[(4-chloro-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18ClN5O2.ClH/c1-19-6-5-18-15(19)14-9-17-4-7-20(14)10-11-2-3-12(16)13(8-11)21(22)23;/h2-3,5-6,8,14,17H,4,7,9-10H2,1H3;1H
InChIKeyKJDYROKHVNTCKH-UHFFFAOYSA-N
MW372.26 g/mol
LogP2.55
Rot. Bonds4

About 1-[(4-chloro-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride

1-[(4-chloro-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride (PubChem CID 120911725) has the molecular formula C15H19Cl2N5O2 and a molecular weight of 372.26 g/mol. Its IUPAC name is 1-[(4-chloro-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(4-chloro-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
PubChem CID120911725
Molecular FormulaC15H19Cl2N5O2
Molecular Weight372.26 g/mol
Exact Mass371.09
IUPAC Name1-[(4-chloro-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18ClN5O2.ClH/c1-19-6-5-18-15(19)14-9-17-4-7-20(14)10-11-2-3-12(16)13(8-11)21(22)23;/h2-3,5-6,8,14,17H,4,7,9-10H2,1H3;1H
InChIKeyKJDYROKHVNTCKH-UHFFFAOYSA-N
XLogP2.55
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 52.55
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

2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine
CID 120870371
1-[(4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120869959
1-[(2,5-dichlorophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120870280
N-[4-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]phenyl]acetamide;hydrochloride
CID 120911721
1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(1-methylimidazol-2-yl)piperazine
CID 120870987
1-[(2,6-dichlorophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine
CID 120870214
1-[(5-bromo-2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine
CID 120871243
2-(1-methylimidazol-2-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]piperazine;hydrochloride
CID 120911839
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120912365
2-(1-methylimidazol-2-yl)-1-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperazine
CID 120871475
1-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine
CID 120911740
1-[(3-ethylsulfanylphenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120911795

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
The IUPAC name of 1-[(4-chloro-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride (CID 120911725) is 1-[(4-chloro-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride.
What is the SMILES notation for 1-[(4-chloro-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
The canonical SMILES for 1-[(4-chloro-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride is Cl.Cn1ccnc1C1CNCCN1Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4-chloro-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
The InChIKey is KJDYROKHVNTCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O2.ClH/c1-19-6-5-18-15(19)14-9-17-4-7-20(14)10-11-2-3-12(16)13(8-11)21(22)23;/h2-3,5-6,8,14,17H,4,7,9-10H2,1H3;1H.
What are the key properties of 1-[(4-chloro-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
1-[(4-chloro-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride has a molecular weight of 372.26 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride is sourced from PubChem (CID 120911725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).