benzaldehyde;3,4-dichlorobenzaldehyde;2-(methylamino)-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone

C26H34Cl2N4O3 — CID 143675021

IUPACbenzaldehyde;3,4-dichlorobenzaldehyde;2-(methylamino)-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
SMILESCNCC(=O)N1CCC(N2CCN(C)CC2)C1.O=Cc1ccc(Cl)c(Cl)c1.O=Cc1ccccc1
InChIInChI=1S/C12H24N4O.C7H4Cl2O.C7H6O/c1-13-9-12(17)16-4-3-11(10-16)15-7-5-14(2)6-8-15;8-6-2-1-5(4-10)3-7(6)9;8-6-7-4-2-1-3-5-7/h11,13H,3-10H2,1-2H3;1-4H;1-6H
InChIKeyNIURCHDVJZSUAX-UHFFFAOYSA-N
MW521.49 g/mol
LogP3.36
Rot. Bonds5

About benzaldehyde;3,4-dichlorobenzaldehyde;2-(methylamino)-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone

benzaldehyde;3,4-dichlorobenzaldehyde;2-(methylamino)-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 143675021) has the molecular formula C26H34Cl2N4O3 and a molecular weight of 521.49 g/mol. Its IUPAC name is benzaldehyde;3,4-dichlorobenzaldehyde;2-(methylamino)-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Namebenzaldehyde;3,4-dichlorobenzaldehyde;2-(methylamino)-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID143675021
Molecular FormulaC26H34Cl2N4O3
Molecular Weight521.49 g/mol
Exact Mass520.20
IUPAC Namebenzaldehyde;3,4-dichlorobenzaldehyde;2-(methylamino)-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
SMILESCNCC(=O)N1CCC(N2CCN(C)CC2)C1.O=Cc1ccc(Cl)c(Cl)c1.O=Cc1ccccc1
InChIInChI=1S/C12H24N4O.C7H4Cl2O.C7H6O/c1-13-9-12(17)16-4-3-11(10-16)15-7-5-14(2)6-8-15;8-6-2-1-5(4-10)3-7(6)9;8-6-7-4-2-1-3-5-7/h11,13H,3-10H2,1-2H3;1-4H;1-6H
InChIKeyNIURCHDVJZSUAX-UHFFFAOYSA-N
XLogP3.36
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzaldehyde;3,4-dichlorobenzaldehyde;2-(methylamino)-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of benzaldehyde;3,4-dichlorobenzaldehyde;2-(methylamino)-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone (CID 143675021) is benzaldehyde;3,4-dichlorobenzaldehyde;2-(methylamino)-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for benzaldehyde;3,4-dichlorobenzaldehyde;2-(methylamino)-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for benzaldehyde;3,4-dichlorobenzaldehyde;2-(methylamino)-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone is CNCC(=O)N1CCC(N2CCN(C)CC2)C1.O=Cc1ccc(Cl)c(Cl)c1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;3,4-dichlorobenzaldehyde;2-(methylamino)-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is NIURCHDVJZSUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O.C7H4Cl2O.C7H6O/c1-13-9-12(17)16-4-3-11(10-16)15-7-5-14(2)6-8-15;8-6-2-1-5(4-10)3-7(6)9;8-6-7-4-2-1-3-5-7/h11,13H,3-10H2,1-2H3;1-4H;1-6H.
What are the key properties of benzaldehyde;3,4-dichlorobenzaldehyde;2-(methylamino)-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
benzaldehyde;3,4-dichlorobenzaldehyde;2-(methylamino)-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 521.49 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;3,4-dichlorobenzaldehyde;2-(methylamino)-1-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 143675021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).