1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine

C18H20ClN3O2 — CID 5093015

IUPAC1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1cccc(CN2CCN(Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C18H20ClN3O2/c19-18-7-2-1-5-16(18)14-21-10-8-20(9-11-21)13-15-4-3-6-17(12-15)22(23)24/h1-7,12H,8-11,13-14H2
InChIKeyGJLWJOKXBUNUFK-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.57
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine

1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine (PubChem CID 5093015) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
PubChem CID5093015
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1cccc(CN2CCN(Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C18H20ClN3O2/c19-18-7-2-1-5-16(18)14-21-10-8-20(9-11-21)13-15-4-3-6-17(12-15)22(23)24/h1-7,12H,8-11,13-14H2
InChIKeyGJLWJOKXBUNUFK-UHFFFAOYSA-N
XLogP3.57
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride
CID 5343168
(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride
CID 6509368
1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126206
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126264
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 56582049
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
2-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyridazin-3-one
CID 171998649
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine (CID 5093015) is 1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1cccc(CN2CCN(Cc3ccccc3Cl)CC2)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
The InChIKey is GJLWJOKXBUNUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-18-7-2-1-5-16(18)14-21-10-8-20(9-11-21)13-15-4-3-6-17(12-15)22(23)24/h1-7,12H,8-11,13-14H2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine has a molecular weight of 345.83 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 5093015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).