3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride

C32H43Cl2F2N3O2 — CID 68609841

About 3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride

3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride (PubChem CID 68609841) has the molecular formula C32H43Cl2F2N3O2 and a molecular weight of 610.62 g/mol. Its IUPAC name is 3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride.

Molecular Properties

• Compound Name: 3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride
• PubChem CID: 68609841
• Molecular Formula: C32H43Cl2F2N3O2
• Molecular Weight: 610.62 g/mol
• Exact Mass: 609.27
• IUPAC Name: 3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride
• SMILES: CCCCNCc1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)c1.Cl.Cl
• InChI: InChI=1S/C32H41F2N3O2.2ClH/c1-4-6-10-35-20-26-11-22(3)12-27(14-26)32(39)37-30(17-25-15-28(33)18-29(34)16-25)31(38)21-36-19-24-9-7-8-23(5-2)13-24;;/h7-9,11-16,18,30-31,35-36,38H,4-6,10,17,19-21H2,1-3H3,(H,37,39);2*1H/t30-,31+;;/m0../s1
• InChIKey: GTOHHTAELBBHGP-VONLVTGRSA-N
• XLogP: 6.06
• TPSA: 73.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.62
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride?

The IUPAC name of 3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride (CID 68609841) is 3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride.

What is the SMILES notation for 3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride?

The canonical SMILES for 3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride is CCCCNCc1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)c1.Cl.Cl.

What is the InChIKey of 3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride?

The InChIKey is GTOHHTAELBBHGP-VONLVTGRSA-N. The full InChI is InChI=1S/C32H41F2N3O2.2ClH/c1-4-6-10-35-20-26-11-22(3)12-27(14-26)32(39)37-30(17-25-15-28(33)18-29(34)16-25)31(38)21-36-19-24-9-7-8-23(5-2)13-24;;/h7-9,11-16,18,30-31,35-36,38H,4-6,10,17,19-21H2,1-3H3,(H,37,39);2*1H/t30-,31+;;/m0../s1.

What are the key properties of 3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride?

3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride has a molecular weight of 610.62 g/mol, XLogP of 6.06, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride is sourced from PubChem (CID 68609841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).