[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone

C18H19BrN4O3 — CID 86955093

IUPAC[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(Cc3ccc(Br)cn3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H19BrN4O3/c1-13-3-2-4-16(17(13)23(25)26)18(24)22-9-7-21(8-10-22)12-15-6-5-14(19)11-20-15/h2-6,11H,7-10,12H2,1H3
InChIKeyICFYPZWZEGZBDW-UHFFFAOYSA-N
MW419.28 g/mol
LogP3.02
Rot. Bonds4

About [4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone

[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone (PubChem CID 86955093) has the molecular formula C18H19BrN4O3 and a molecular weight of 419.28 g/mol. Its IUPAC name is [4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone
PubChem CID86955093
Molecular FormulaC18H19BrN4O3
Molecular Weight419.28 g/mol
Exact Mass418.06
IUPAC Name[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(Cc3ccc(Br)cn3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H19BrN4O3/c1-13-3-2-4-16(17(13)23(25)26)18(24)22-9-7-21(8-10-22)12-15-6-5-14(19)11-20-15/h2-6,11H,7-10,12H2,1H3
InChIKeyICFYPZWZEGZBDW-UHFFFAOYSA-N
XLogP3.02
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 53.02
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-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 4647856
2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 62647342
(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 42572582
(3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252177
2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 18159852
(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893338
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
(2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one
CID 95338125
[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119560462
(3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 16962649
[4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 115304475

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone?
The IUPAC name of [4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone (CID 86955093) is [4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone.
What is the SMILES notation for [4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone?
The canonical SMILES for [4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone is Cc1cccc(C(=O)N2CCN(Cc3ccc(Br)cn3)CC2)c1[N+](=O)[O-].
What is the InChIKey of [4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone?
The InChIKey is ICFYPZWZEGZBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O3/c1-13-3-2-4-16(17(13)23(25)26)18(24)22-9-7-21(8-10-22)12-15-6-5-14(19)11-20-15/h2-6,11H,7-10,12H2,1H3.
What are the key properties of [4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone?
[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone has a molecular weight of 419.28 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone is sourced from PubChem (CID 86955093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).