(2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide

C31H48N6O — CID 154969404

About (2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide

(2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide (PubChem CID 154969404) has the molecular formula C31H48N6O and a molecular weight of 520.77 g/mol. Its IUPAC name is (2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
• PubChem CID: 154969404
• Molecular Formula: C31H48N6O
• Molecular Weight: 520.77 g/mol
• Exact Mass: 520.39
• IUPAC Name: (2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
• SMILES: C[C@H](NCc1ccccn1)C(=O)NCc1ccc(CNCCCNC2CCN(C3CCCCC3)CC2)cc1
• InChI: InChI=1S/C31H48N6O/c1-25(35-24-29-8-5-6-18-34-29)31(38)36-23-27-13-11-26(12-14-27)22-32-17-7-19-33-28-15-20-37(21-16-28)30-9-3-2-4-10-30/h5-6,8,11-14,18,25,28,30,32-33,35H,2-4,7,9-10,15-17,19-24H2,1H3,(H,36,38)/t25-/m0/s1
• InChIKey: ZTRCVKBAFDTGGZ-VWLOTQADSA-N
• XLogP: 3.74
• TPSA: 81.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.77
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide?

The IUPAC name of (2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide (CID 154969404) is (2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide.

What is the SMILES notation for (2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide?

The canonical SMILES for (2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide is C[C@H](NCc1ccccn1)C(=O)NCc1ccc(CNCCCNC2CCN(C3CCCCC3)CC2)cc1.

What is the InChIKey of (2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide?

The InChIKey is ZTRCVKBAFDTGGZ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H48N6O/c1-25(35-24-29-8-5-6-18-34-29)31(38)36-23-27-13-11-26(12-14-27)22-32-17-7-19-33-28-15-20-37(21-16-28)30-9-3-2-4-10-30/h5-6,8,11-14,18,25,28,30,32-33,35H,2-4,7,9-10,15-17,19-24H2,1H3,(H,36,38)/t25-/m0/s1.

What are the key properties of (2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide?

(2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide has a molecular weight of 520.77 g/mol, XLogP of 3.74, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide is sourced from PubChem (CID 154969404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).