tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

C33H47N3O4 — CID 11489722

About tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (PubChem CID 11489722) has the molecular formula C33H47N3O4 and a molecular weight of 549.76 g/mol. Its IUPAC name is tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
• PubChem CID: 11489722
• Molecular Formula: C33H47N3O4
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.36
• IUPAC Name: tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCN(CCCCNCc1c2ccccc2cc2ccccc12)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H47N3O4/c1-32(2,3)39-30(37)35-20-12-14-22-36(31(38)40-33(4,5)6)21-13-11-19-34-24-29-27-17-9-7-15-25(27)23-26-16-8-10-18-28(26)29/h7-10,15-18,23,34H,11-14,19-22,24H2,1-6H3,(H,35,37)
• InChIKey: JUPQFIULHMUCMV-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (CID 11489722) is tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCN(CCCCNCc1c2ccccc2cc2ccccc12)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The InChIKey is JUPQFIULHMUCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O4/c1-32(2,3)39-30(37)35-20-12-14-22-36(31(38)40-33(4,5)6)21-13-11-19-34-24-29-27-17-9-7-15-25(27)23-26-16-8-10-18-28(26)29/h7-10,15-18,23,34H,11-14,19-22,24H2,1-6H3,(H,35,37).

What are the key properties of tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate has a molecular weight of 549.76 g/mol, XLogP of 7.40, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is sourced from PubChem (CID 11489722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).