2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde

C22H26N4O3 — CID 87381804

IUPAC2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1ccccc1N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIInChI=1S/C22H26N4O3/c27-17-18-6-2-3-7-20(18)25-14-12-23(13-15-25)19-8-9-21(26(28)29)22(16-19)24-10-4-1-5-11-24/h2-3,6-9,16-17H,1,4-5,10-15H2
InChIKeyPLNUVZVOKWQEPM-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.72
Rot. Bonds5

About 2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde

2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde (PubChem CID 87381804) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde
PubChem CID87381804
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1ccccc1N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIInChI=1S/C22H26N4O3/c27-17-18-6-2-3-7-20(18)25-14-12-23(13-15-25)19-8-9-21(26(28)29)22(16-19)24-10-4-1-5-11-24/h2-3,6-9,16-17H,1,4-5,10-15H2
InChIKeyPLNUVZVOKWQEPM-UHFFFAOYSA-N
XLogP3.72
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.72
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

1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 168512953
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
naphthalen-1-yl-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 5174506
3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2867456
1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 2979481
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
CID 154929721
1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane
CID 2978610
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2942744
(4-bromophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2887650

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde?
The IUPAC name of 2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde (CID 87381804) is 2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde?
The canonical SMILES for 2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde is O=Cc1ccccc1N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1.
What is the InChIKey of 2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde?
The InChIKey is PLNUVZVOKWQEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c27-17-18-6-2-3-7-20(18)25-14-12-23(13-15-25)19-8-9-21(26(28)29)22(16-19)24-10-4-1-5-11-24/h2-3,6-9,16-17H,1,4-5,10-15H2.
What are the key properties of 2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde?
2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde has a molecular weight of 394.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 87381804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).