(4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone

C22H19BrClN3O4 — CID 17116482

IUPAC(4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc2ccccc2c1Br
InChIInChI=1S/C22H19BrClN3O4/c1-31-21-17(12-14-4-2-3-5-16(14)20(21)23)22(28)26-10-8-25(9-11-26)19-7-6-15(27(29)30)13-18(19)24/h2-7,12-13H,8-11H2,1H3
InChIKeyMEGSDODQKDJZTE-UHFFFAOYSA-N
MW504.77 g/mol
LogP5.13
Rot. Bonds4

About (4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone

(4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 17116482) has the molecular formula C22H19BrClN3O4 and a molecular weight of 504.77 g/mol. Its IUPAC name is (4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID17116482
Molecular FormulaC22H19BrClN3O4
Molecular Weight504.77 g/mol
Exact Mass503.02
IUPAC Name(4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc2ccccc2c1Br
InChIInChI=1S/C22H19BrClN3O4/c1-31-21-17(12-14-4-2-3-5-16(14)20(21)23)22(28)26-10-8-25(9-11-26)19-7-6-15(27(29)30)13-18(19)24/h2-7,12-13H,8-11H2,1H3
InChIKeyMEGSDODQKDJZTE-UHFFFAOYSA-N
XLogP5.13
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.77
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 21168863
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 2880547
4-bromo-3-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]naphthalene-2-carboxamide
CID 17314108
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
(3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2888815
(3-chloro-1-benzothiophen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2892825
4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17358416
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)triazol-4-yl]methanone
CID 70688069
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 17091850
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17317589
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone (CID 17116482) is (4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone is COc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc2ccccc2c1Br.
What is the InChIKey of (4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is MEGSDODQKDJZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClN3O4/c1-31-21-17(12-14-4-2-3-5-16(14)20(21)23)22(28)26-10-8-25(9-11-26)19-7-6-15(27(29)30)13-18(19)24/h2-7,12-13H,8-11H2,1H3.
What are the key properties of (4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone?
(4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 504.77 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 17116482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).