2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde

C18H27ClN4O2 — CID 87580342

IUPAC2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)N3CCN(C)CC3)CC2)ccc1Cl
InChIInChI=1S/C18H27ClN4O2/c1-20-5-7-22(8-6-20)18(14-24)23-11-9-21(10-12-23)15-3-4-16(19)17(13-15)25-2/h3-4,13-14,18H,5-12H2,1-2H3
InChIKeyWPNGCUGOYJSPHM-UHFFFAOYSA-N
MW366.89 g/mol
LogP1.24
Rot. Bonds5

About 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde

2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde (PubChem CID 87580342) has the molecular formula C18H27ClN4O2 and a molecular weight of 366.89 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde
PubChem CID87580342
Molecular FormulaC18H27ClN4O2
Molecular Weight366.89 g/mol
Exact Mass366.18
IUPAC Name2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)N3CCN(C)CC3)CC2)ccc1Cl
InChIInChI=1S/C18H27ClN4O2/c1-20-5-7-22(8-6-20)18(14-24)23-11-9-21(10-12-23)15-3-4-16(19)17(13-15)25-2/h3-4,13-14,18H,5-12H2,1-2H3
InChIKeyWPNGCUGOYJSPHM-UHFFFAOYSA-N
XLogP1.24
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 51.24
H-Bond Donors ≤ 50
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 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde?
The IUPAC name of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde (CID 87580342) is 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde.
What is the SMILES notation for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde?
The canonical SMILES for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde is COc1cc(N2CCN(C(C=O)N3CCN(C)CC3)CC2)ccc1Cl.
What is the InChIKey of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde?
The InChIKey is WPNGCUGOYJSPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O2/c1-20-5-7-22(8-6-20)18(14-24)23-11-9-21(10-12-23)15-3-4-16(19)17(13-15)25-2/h3-4,13-14,18H,5-12H2,1-2H3.
What are the key properties of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde?
2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde has a molecular weight of 366.89 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde is sourced from PubChem (CID 87580342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).