2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde

C22H25N3O5 — CID 4742159

IUPAC2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde
SMILESCc1cc(N2CCN(C(=O)CCOc3ccc([N+](=O)[O-])cc3C)CC2)ccc1C=O
InChIInChI=1S/C22H25N3O5/c1-16-13-19(4-3-18(16)15-26)23-8-10-24(11-9-23)22(27)7-12-30-21-6-5-20(25(28)29)14-17(21)2/h3-6,13-15H,7-12H2,1-2H3
InChIKeyPJOHJUYAYQNMQC-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.14
Rot. Bonds7

About 2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde

2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde (PubChem CID 4742159) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde
PubChem CID4742159
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde
SMILESCc1cc(N2CCN(C(=O)CCOc3ccc([N+](=O)[O-])cc3C)CC2)ccc1C=O
InChIInChI=1S/C22H25N3O5/c1-16-13-19(4-3-18(16)15-26)23-8-10-24(11-9-23)22(27)7-12-30-21-6-5-20(25(28)29)14-17(21)2/h3-6,13-15H,7-12H2,1-2H3
InChIKeyPJOHJUYAYQNMQC-UHFFFAOYSA-N
XLogP3.14
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-2-oxoacetohydrazide
CID 4740171
4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde
CID 4742157
3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 8922275
3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde
CID 4742114
3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid
CID 4740855
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
2-(2,5-dimethylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2911845
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
2-(2,5-dimethylphenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 55742604
4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde
CID 4742331
4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
CID 2095510

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde?
The IUPAC name of 2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde (CID 4742159) is 2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde?
The canonical SMILES for 2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde is Cc1cc(N2CCN(C(=O)CCOc3ccc([N+](=O)[O-])cc3C)CC2)ccc1C=O.
What is the InChIKey of 2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde?
The InChIKey is PJOHJUYAYQNMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-16-13-19(4-3-18(16)15-26)23-8-10-24(11-9-23)22(27)7-12-30-21-6-5-20(25(28)29)14-17(21)2/h3-6,13-15H,7-12H2,1-2H3.
What are the key properties of 2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde?
2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde has a molecular weight of 411.46 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 4742159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).