[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone

C19H20BrN3O4 — CID 1012703

IUPAC[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1Br
InChIInChI=1S/C19H20BrN3O4/c1-27-18-7-2-14(12-17(18)20)13-21-8-10-22(11-9-21)19(24)15-3-5-16(6-4-15)23(25)26/h2-7,12H,8-11,13H2,1H3
InChIKeyGUPMKIOWUHBUFD-UHFFFAOYSA-N
MW434.29 g/mol
LogP3.32
Rot. Bonds5

About [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone

[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 1012703) has the molecular formula C19H20BrN3O4 and a molecular weight of 434.29 g/mol. Its IUPAC name is [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID1012703
Molecular FormulaC19H20BrN3O4
Molecular Weight434.29 g/mol
Exact Mass433.06
IUPAC Name[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1Br
InChIInChI=1S/C19H20BrN3O4/c1-27-18-7-2-14(12-17(18)20)13-21-8-10-22(11-9-21)19(24)15-3-5-16(6-4-15)23(25)26/h2-7,12H,8-11,13H2,1H3
InChIKeyGUPMKIOWUHBUFD-UHFFFAOYSA-N
XLogP3.32
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 53.32
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-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116506
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 2903017
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366616
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31332615
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 90483550
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone (CID 1012703) is [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone is COc1ccc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1Br.
What is the InChIKey of [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is GUPMKIOWUHBUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4/c1-27-18-7-2-14(12-17(18)20)13-21-8-10-22(11-9-21)19(24)15-3-5-16(6-4-15)23(25)26/h2-7,12H,8-11,13H2,1H3.
What are the key properties of [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone?
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 434.29 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 1012703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).