3,3-diamino-2-(4-butyl-7-fluoro-1-methylazocan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide

C28H54FN7O2 — CID 134321595

About 3,3-diamino-2-(4-butyl-7-fluoro-1-methylazocan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(4-butyl-7-fluoro-1-methylazocan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 134321595) has the molecular formula C28H54FN7O2 and a molecular weight of 539.79 g/mol. Its IUPAC name is 3,3-diamino-2-(4-butyl-7-fluoro-1-methylazocan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(4-butyl-7-fluoro-1-methylazocan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 134321595
• Molecular Formula: C28H54FN7O2
• Molecular Weight: 539.79 g/mol
• Exact Mass: 539.43
• IUPAC Name: 3,3-diamino-2-(4-butyl-7-fluoro-1-methylazocan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
• SMILES: CCCCC1CCC(F)CN(C)C(C(C(=O)NC2CNCCC2N2CCN(C3COC3)C[C@@H]2C)C(N)N)C1
• InChI: InChI=1S/C28H54FN7O2/c1-4-5-6-20-7-8-21(29)16-34(3)25(13-20)26(27(30)31)28(37)33-23-14-32-10-9-24(23)36-12-11-35(15-19(36)2)22-17-38-18-22/h19-27,32H,4-18,30-31H2,1-3H3,(H,33,37)/t19-,20?,21?,23?,24?,25?,26?/m0/s1
• InChIKey: BEPKVYBNUIAOCO-CAFLLEFGSA-N
• XLogP: 0.73
• TPSA: 112.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.79
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(4-butyl-7-fluoro-1-methylazocan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(4-butyl-7-fluoro-1-methylazocan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 134321595) is 3,3-diamino-2-(4-butyl-7-fluoro-1-methylazocan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(4-butyl-7-fluoro-1-methylazocan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(4-butyl-7-fluoro-1-methylazocan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is CCCCC1CCC(F)CN(C)C(C(C(=O)NC2CNCCC2N2CCN(C3COC3)C[C@@H]2C)C(N)N)C1.

What is the InChIKey of 3,3-diamino-2-(4-butyl-7-fluoro-1-methylazocan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is BEPKVYBNUIAOCO-CAFLLEFGSA-N. The full InChI is InChI=1S/C28H54FN7O2/c1-4-5-6-20-7-8-21(29)16-34(3)25(13-20)26(27(30)31)28(37)33-23-14-32-10-9-24(23)36-12-11-35(15-19(36)2)22-17-38-18-22/h19-27,32H,4-18,30-31H2,1-3H3,(H,33,37)/t19-,20?,21?,23?,24?,25?,26?/m0/s1.

What are the key properties of 3,3-diamino-2-(4-butyl-7-fluoro-1-methylazocan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(4-butyl-7-fluoro-1-methylazocan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 539.79 g/mol, XLogP of 0.73, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(4-butyl-7-fluoro-1-methylazocan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 134321595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).