[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone

C22H26ClN3O6 — CID 24563248

IUPAC[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C22H26ClN3O6/c1-30-11-12-32-21-14-19(26(28)29)18(13-20(21)31-2)22(27)25-9-7-24(8-10-25)15-16-3-5-17(23)6-4-16/h3-6,13-14H,7-12,15H2,1-2H3
InChIKeyAAMVKCVKGYSTOP-UHFFFAOYSA-N
MW463.92 g/mol
LogP3.24
Rot. Bonds9

About [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone (PubChem CID 24563248) has the molecular formula C22H26ClN3O6 and a molecular weight of 463.92 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone
PubChem CID24563248
Molecular FormulaC22H26ClN3O6
Molecular Weight463.92 g/mol
Exact Mass463.15
IUPAC Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C22H26ClN3O6/c1-30-11-12-32-21-14-19(26(28)29)18(13-20(21)31-2)22(27)25-9-7-24(8-10-25)15-16-3-5-17(23)6-4-16/h3-6,13-14H,7-12,15H2,1-2H3
InChIKeyAAMVKCVKGYSTOP-UHFFFAOYSA-N
XLogP3.24
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
CID 24658823
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 24515622
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 1346837
2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55466171
(2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55751741
[3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride
CID 119484805
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39570910
(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55904696
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-methoxy-2-methylphenyl)methanone
CID 19325526
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
CID 163738613

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone (CID 24563248) is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone is COCCOc1cc([N+](=O)[O-])c(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1OC.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone?
The InChIKey is AAMVKCVKGYSTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O6/c1-30-11-12-32-21-14-19(26(28)29)18(13-20(21)31-2)22(27)25-9-7-24(8-10-25)15-16-3-5-17(23)6-4-16/h3-6,13-14H,7-12,15H2,1-2H3.
What are the key properties of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone?
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone has a molecular weight of 463.92 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone is sourced from PubChem (CID 24563248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).