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

C18H22N4O2 — CID 165434165

IUPAC1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
SMILESCc1cccnc1CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H22N4O2/c1-15-3-2-8-19-18(15)14-21-11-9-20(10-12-21)13-16-4-6-17(7-5-16)22(23)24/h2-8H,9-14H2,1H3
InChIKeyYFQPTKULVPOHNK-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.62
Rot. Bonds5

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

1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine (PubChem CID 165434165) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
PubChem CID165434165
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
SMILESCc1cccnc1CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H22N4O2/c1-15-3-2-8-19-18(15)14-21-11-9-20(10-12-21)13-16-4-6-17(7-5-16)22(23)24/h2-8H,9-14H2,1H3
InChIKeyYFQPTKULVPOHNK-UHFFFAOYSA-N
XLogP2.62
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.62
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'}

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Related Compounds

4-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 165433162
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 787263
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791416
2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]ethanol
CID 112550205
propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322959
3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 33198749
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
2-[[4-(chloromethyl)piperidin-1-yl]methyl]-3-methylpyridine
CID 112651337
1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane
CID 63306542
[4-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]methanamine
CID 107160723
2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]pyridin-3-amine
CID 115982052

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine (CID 165434165) is 1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine is Cc1cccnc1CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
The InChIKey is YFQPTKULVPOHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-15-3-2-8-19-18(15)14-21-11-9-20(10-12-21)13-16-4-6-17(7-5-16)22(23)24/h2-8H,9-14H2,1H3.
What are the key properties of 1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine?
1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine has a molecular weight of 326.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 165434165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).