4-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde

C21H25N3O5 — CID 4742349

IUPAC4-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde
SMILESCOc1ccc(C(C)N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)cc1OC
InChIInChI=1S/C21H25N3O5/c1-15(17-5-7-20(28-2)21(13-17)29-3)22-8-10-23(11-9-22)18-6-4-16(14-25)12-19(18)24(26)27/h4-7,12-15H,8-11H2,1-3H3
InChIKeyRWGIBVZTEWREKM-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.31
Rot. Bonds7

About 4-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde

4-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde (PubChem CID 4742349) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde
PubChem CID4742349
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name4-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde
SMILESCOc1ccc(C(C)N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)cc1OC
InChIInChI=1S/C21H25N3O5/c1-15(17-5-7-20(28-2)21(13-17)29-3)22-8-10-23(11-9-22)18-6-4-16(14-25)12-19(18)24(26)27/h4-7,12-15H,8-11H2,1-3H3
InChIKeyRWGIBVZTEWREKM-UHFFFAOYSA-N
XLogP3.31
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde
CID 4742344
4-[4-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde
CID 2052304
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
4-methoxy-3-nitrobenzaldehyde
CID 700608
1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
CID 129231949
4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 27306791
3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde
CID 9311020
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 9111963
1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one
CID 82024193
methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 98479897
4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde?
The IUPAC name of 4-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde (CID 4742349) is 4-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde is COc1ccc(C(C)N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)cc1OC.
What is the InChIKey of 4-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde?
The InChIKey is RWGIBVZTEWREKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-15(17-5-7-20(28-2)21(13-17)29-3)22-8-10-23(11-9-22)18-6-4-16(14-25)12-19(18)24(26)27/h4-7,12-15H,8-11H2,1-3H3.
What are the key properties of 4-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde?
4-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde has a molecular weight of 399.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde is sourced from PubChem (CID 4742349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).