4-[[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-[4-(diethylcarbamoyl)phenyl]methyl]benzamide

C30H33ClN4O2 — CID 11409749

IUPAC4-[[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-[4-(diethylcarbamoyl)phenyl]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(Cl)nc3)CC2)c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C30H33ClN4O2/c1-3-35(4-2)30(37)26-12-8-23(9-13-26)28(22-6-10-25(11-7-22)29(32)36)24-15-17-34(18-16-24)20-21-5-14-27(31)33-19-21/h5-14,19H,3-4,15-18,20H2,1-2H3,(H2,32,36)
InChIKeyMFRHVTHVGPFOCW-UHFFFAOYSA-N
MW517.07 g/mol
LogP5.41
Rot. Bonds8

About 4-[[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-[4-(diethylcarbamoyl)phenyl]methyl]benzamide

4-[[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-[4-(diethylcarbamoyl)phenyl]methyl]benzamide (PubChem CID 11409749) has the molecular formula C30H33ClN4O2 and a molecular weight of 517.07 g/mol. Its IUPAC name is 4-[[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-[4-(diethylcarbamoyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-[4-(diethylcarbamoyl)phenyl]methyl]benzamide
PubChem CID11409749
Molecular FormulaC30H33ClN4O2
Molecular Weight517.07 g/mol
Exact Mass516.23
IUPAC Name4-[[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-[4-(diethylcarbamoyl)phenyl]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(Cl)nc3)CC2)c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C30H33ClN4O2/c1-3-35(4-2)30(37)26-12-8-23(9-13-26)28(22-6-10-25(11-7-22)29(32)36)24-15-17-34(18-16-24)20-21-5-14-27(31)33-19-21/h5-14,19H,3-4,15-18,20H2,1-2H3,(H2,32,36)
InChIKeyMFRHVTHVGPFOCW-UHFFFAOYSA-N
XLogP5.41
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-[4-(diethylcarbamoyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-[4-(diethylcarbamoyl)phenyl]methyl]benzamide (CID 11409749) is 4-[[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-[4-(diethylcarbamoyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-[4-(diethylcarbamoyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-[4-(diethylcarbamoyl)phenyl]methyl]benzamide is CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(Cl)nc3)CC2)c2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-[4-(diethylcarbamoyl)phenyl]methyl]benzamide?
The InChIKey is MFRHVTHVGPFOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O2/c1-3-35(4-2)30(37)26-12-8-23(9-13-26)28(22-6-10-25(11-7-22)29(32)36)24-15-17-34(18-16-24)20-21-5-14-27(31)33-19-21/h5-14,19H,3-4,15-18,20H2,1-2H3,(H2,32,36).
What are the key properties of 4-[[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-[4-(diethylcarbamoyl)phenyl]methyl]benzamide?
4-[[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-[4-(diethylcarbamoyl)phenyl]methyl]benzamide has a molecular weight of 517.07 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-[4-(diethylcarbamoyl)phenyl]methyl]benzamide is sourced from PubChem (CID 11409749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).