N-(1-benzylpiperidin-4-yl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C34H40N6O — CID 154238362

About N-(1-benzylpiperidin-4-yl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

N-(1-benzylpiperidin-4-yl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 154238362) has the molecular formula C34H40N6O and a molecular weight of 548.74 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
• PubChem CID: 154238362
• Molecular Formula: C34H40N6O
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.33
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
• SMILES: Cc1nn(C)c(C)c1C=CC(=O)N(Cc1ccc(N(C)c2ccncc2)cc1)C1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C34H40N6O/c1-26-33(27(2)38(4)36-26)14-15-34(41)40(32-18-22-39(23-19-32)24-28-8-6-5-7-9-28)25-29-10-12-30(13-11-29)37(3)31-16-20-35-21-17-31/h5-17,20-21,32H,18-19,22-25H2,1-4H3
• InChIKey: WDOOEWRIYYNSMF-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 57.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 154238362) is N-(1-benzylpiperidin-4-yl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1C=CC(=O)N(Cc1ccc(N(C)c2ccncc2)cc1)C1CCN(Cc2ccccc2)CC1.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?

The InChIKey is WDOOEWRIYYNSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O/c1-26-33(27(2)38(4)36-26)14-15-34(41)40(32-18-22-39(23-19-32)24-28-8-6-5-7-9-28)25-29-10-12-30(13-11-29)37(3)31-16-20-35-21-17-31/h5-17,20-21,32H,18-19,22-25H2,1-4H3.

What are the key properties of N-(1-benzylpiperidin-4-yl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?

N-(1-benzylpiperidin-4-yl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 548.74 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 154238362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).