tert-butyl N-[[4-[3-[2-[(6-bromonaphthalene-2-carbonyl)amino]ethyl-methylamino]propyl]phenyl]methyl]carbamate

C29H36BrN3O3 — CID 59988288

About tert-butyl N-[[4-[3-[2-[(6-bromonaphthalene-2-carbonyl)amino]ethyl-methylamino]propyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[3-[2-[(6-bromonaphthalene-2-carbonyl)amino]ethyl-methylamino]propyl]phenyl]methyl]carbamate (PubChem CID 59988288) has the molecular formula C29H36BrN3O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[2-[(6-bromonaphthalene-2-carbonyl)amino]ethyl-methylamino]propyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[3-[2-[(6-bromonaphthalene-2-carbonyl)amino]ethyl-methylamino]propyl]phenyl]methyl]carbamate
• PubChem CID: 59988288
• Molecular Formula: C29H36BrN3O3
• Molecular Weight: 554.53 g/mol
• Exact Mass: 553.19
• IUPAC Name: tert-butyl N-[[4-[3-[2-[(6-bromonaphthalene-2-carbonyl)amino]ethyl-methylamino]propyl]phenyl]methyl]carbamate
• SMILES: CN(CCCc1ccc(CNC(=O)OC(C)(C)C)cc1)CCNC(=O)c1ccc2cc(Br)ccc2c1
• InChI: InChI=1S/C29H36BrN3O3/c1-29(2,3)36-28(35)32-20-22-9-7-21(8-10-22)6-5-16-33(4)17-15-31-27(34)25-12-11-24-19-26(30)14-13-23(24)18-25/h7-14,18-19H,5-6,15-17,20H2,1-4H3,(H,31,34)(H,32,35)
• InChIKey: JJWLRAQUZFUZBB-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[2-[(6-bromonaphthalene-2-carbonyl)amino]ethyl-methylamino]propyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[3-[2-[(6-bromonaphthalene-2-carbonyl)amino]ethyl-methylamino]propyl]phenyl]methyl]carbamate (CID 59988288) is tert-butyl N-[[4-[3-[2-[(6-bromonaphthalene-2-carbonyl)amino]ethyl-methylamino]propyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[3-[2-[(6-bromonaphthalene-2-carbonyl)amino]ethyl-methylamino]propyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[3-[2-[(6-bromonaphthalene-2-carbonyl)amino]ethyl-methylamino]propyl]phenyl]methyl]carbamate is CN(CCCc1ccc(CNC(=O)OC(C)(C)C)cc1)CCNC(=O)c1ccc2cc(Br)ccc2c1.

What is the InChIKey of tert-butyl N-[[4-[3-[2-[(6-bromonaphthalene-2-carbonyl)amino]ethyl-methylamino]propyl]phenyl]methyl]carbamate?

The InChIKey is JJWLRAQUZFUZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN3O3/c1-29(2,3)36-28(35)32-20-22-9-7-21(8-10-22)6-5-16-33(4)17-15-31-27(34)25-12-11-24-19-26(30)14-13-23(24)18-25/h7-14,18-19H,5-6,15-17,20H2,1-4H3,(H,31,34)(H,32,35).

What are the key properties of tert-butyl N-[[4-[3-[2-[(6-bromonaphthalene-2-carbonyl)amino]ethyl-methylamino]propyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[3-[2-[(6-bromonaphthalene-2-carbonyl)amino]ethyl-methylamino]propyl]phenyl]methyl]carbamate has a molecular weight of 554.53 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[3-[2-[(6-bromonaphthalene-2-carbonyl)amino]ethyl-methylamino]propyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59988288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).