4-[2-[4-(aminomethyl)phenyl]ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide

C31H47N5O3S — CID 174584038

About 4-[2-[4-(aminomethyl)phenyl]ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide

4-[2-[4-(aminomethyl)phenyl]ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide (PubChem CID 174584038) has the molecular formula C31H47N5O3S and a molecular weight of 569.82 g/mol. Its IUPAC name is 4-[2-[4-(aminomethyl)phenyl]ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide.

Molecular Properties

• Compound Name: 4-[2-[4-(aminomethyl)phenyl]ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide
• PubChem CID: 174584038
• Molecular Formula: C31H47N5O3S
• Molecular Weight: 569.82 g/mol
• Exact Mass: 569.34
• IUPAC Name: 4-[2-[4-(aminomethyl)phenyl]ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide
• SMILES: CC(C)C(C(C)C)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCCNCCc1ccc(CN)cc1
• InChI: InChI=1S/C31H47N5O3S/c1-21(2)29(22(3)4)36(27(38)6-5-15-33-16-13-23-7-9-24(20-32)10-8-23)19-18-34-17-14-25-11-12-26(37)28-30(25)40-31(39)35-28/h7-12,21-22,29,33-34,37H,5-6,13-20,32H2,1-4H3,(H,35,39)
• InChIKey: PKJKWGMNNHNPIU-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 123.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.82
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(aminomethyl)phenyl]ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide?

The IUPAC name of 4-[2-[4-(aminomethyl)phenyl]ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide (CID 174584038) is 4-[2-[4-(aminomethyl)phenyl]ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide.

What is the SMILES notation for 4-[2-[4-(aminomethyl)phenyl]ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide?

The canonical SMILES for 4-[2-[4-(aminomethyl)phenyl]ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide is CC(C)C(C(C)C)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCCNCCc1ccc(CN)cc1.

What is the InChIKey of 4-[2-[4-(aminomethyl)phenyl]ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide?

The InChIKey is PKJKWGMNNHNPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5O3S/c1-21(2)29(22(3)4)36(27(38)6-5-15-33-16-13-23-7-9-24(20-32)10-8-23)19-18-34-17-14-25-11-12-26(37)28-30(25)40-31(39)35-28/h7-12,21-22,29,33-34,37H,5-6,13-20,32H2,1-4H3,(H,35,39).

What are the key properties of 4-[2-[4-(aminomethyl)phenyl]ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide?

4-[2-[4-(aminomethyl)phenyl]ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide has a molecular weight of 569.82 g/mol, XLogP of 4.01, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(aminomethyl)phenyl]ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide is sourced from PubChem (CID 174584038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).