N-(2-aminophenyl)-4-[3-[4-[[[(1S,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide

C34H40N6O — CID 169179898

About N-(2-aminophenyl)-4-[3-[4-[[[(1S,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide

N-(2-aminophenyl)-4-[3-[4-[[[(1S,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide (PubChem CID 169179898) has the molecular formula C34H40N6O and a molecular weight of 548.74 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[3-[4-[[[(1S,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[3-[4-[[[(1S,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide
• PubChem CID: 169179898
• Molecular Formula: C34H40N6O
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.33
• IUPAC Name: N-(2-aminophenyl)-4-[3-[4-[[[(1S,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3cnn(-c4ccccc4)c3)CC2)cc1
• InChI: InChI=1S/C34H40N6O/c35-31-10-4-5-11-32(31)38-34(41)27-14-12-25(13-15-27)7-6-18-39-19-16-26(17-20-39)22-36-33-21-30(33)28-23-37-40(24-28)29-8-2-1-3-9-29/h1-5,8-15,23-24,26,30,33,36H,6-7,16-22,35H2,(H,38,41)/t30-,33+/m1/s1
• InChIKey: PKTXMHFXTNPAEM-NDKRRWIDSA-N
• XLogP: 5.50
• TPSA: 88.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[3-[4-[[[(1S,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[3-[4-[[[(1S,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide (CID 169179898) is N-(2-aminophenyl)-4-[3-[4-[[[(1S,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[3-[4-[[[(1S,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[3-[4-[[[(1S,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3cnn(-c4ccccc4)c3)CC2)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[3-[4-[[[(1S,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide?

The InChIKey is PKTXMHFXTNPAEM-NDKRRWIDSA-N. The full InChI is InChI=1S/C34H40N6O/c35-31-10-4-5-11-32(31)38-34(41)27-14-12-25(13-15-27)7-6-18-39-19-16-26(17-20-39)22-36-33-21-30(33)28-23-37-40(24-28)29-8-2-1-3-9-29/h1-5,8-15,23-24,26,30,33,36H,6-7,16-22,35H2,(H,38,41)/t30-,33+/m1/s1.

What are the key properties of N-(2-aminophenyl)-4-[3-[4-[[[(1S,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide?

N-(2-aminophenyl)-4-[3-[4-[[[(1S,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide has a molecular weight of 548.74 g/mol, XLogP of 5.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[3-[4-[[[(1S,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide is sourced from PubChem (CID 169179898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).