2-[(tert-butylamino)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carbaldehyde

C23H26ClN3O2 — CID 123587047

IUPAC2-[(tert-butylamino)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carbaldehyde
SMILESCOc1ccc(CNc2c(C=O)c(CNC(C)(C)C)nc3ccccc23)cc1Cl
InChIInChI=1S/C23H26ClN3O2/c1-23(2,3)26-13-20-17(14-28)22(16-7-5-6-8-19(16)27-20)25-12-15-9-10-21(29-4)18(24)11-15/h5-11,14,26H,12-13H2,1-4H3,(H,25,27)
InChIKeyHEKRDBGIBAAEMX-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.21
Rot. Bonds7

About 2-[(tert-butylamino)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carbaldehyde

2-[(tert-butylamino)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carbaldehyde (PubChem CID 123587047) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carbaldehyde
PubChem CID123587047
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name2-[(tert-butylamino)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carbaldehyde
SMILESCOc1ccc(CNc2c(C=O)c(CNC(C)(C)C)nc3ccccc23)cc1Cl
InChIInChI=1S/C23H26ClN3O2/c1-23(2,3)26-13-20-17(14-28)22(16-7-5-6-8-19(16)27-20)25-12-15-9-10-21(29-4)18(24)11-15/h5-11,14,26H,12-13H2,1-4H3,(H,25,27)
InChIKeyHEKRDBGIBAAEMX-UHFFFAOYSA-N
XLogP5.21
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(tert-butylamino)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carbaldehyde?
The IUPAC name of 2-[(tert-butylamino)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carbaldehyde (CID 123587047) is 2-[(tert-butylamino)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carbaldehyde.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carbaldehyde?
The canonical SMILES for 2-[(tert-butylamino)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carbaldehyde is COc1ccc(CNc2c(C=O)c(CNC(C)(C)C)nc3ccccc23)cc1Cl.
What is the InChIKey of 2-[(tert-butylamino)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carbaldehyde?
The InChIKey is HEKRDBGIBAAEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-23(2,3)26-13-20-17(14-28)22(16-7-5-6-8-19(16)27-20)25-12-15-9-10-21(29-4)18(24)11-15/h5-11,14,26H,12-13H2,1-4H3,(H,25,27).
What are the key properties of 2-[(tert-butylamino)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carbaldehyde?
2-[(tert-butylamino)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carbaldehyde has a molecular weight of 411.93 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carbaldehyde is sourced from PubChem (CID 123587047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).