tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C28H39N3O7 — CID 54452731

About tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 54452731) has the molecular formula C28H39N3O7 and a molecular weight of 529.63 g/mol. Its IUPAC name is tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 54452731
• Molecular Formula: C28H39N3O7
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.28
• IUPAC Name: tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: Cc1ccc(OCc2ccccc2)c(OCCCON(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C28H39N3O7/c1-20-14-15-22(35-19-21-12-9-8-10-13-21)23(18-20)34-16-11-17-36-31(26(33)38-28(5,6)7)24(29)30-25(32)37-27(2,3)4/h8-10,12-15,18H,11,16-17,19H2,1-7H3,(H2,29,30,32)
• InChIKey: WWBNQLNCZMIHMQ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 121.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 54452731) is tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is Cc1ccc(OCc2ccccc2)c(OCCCON(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is WWBNQLNCZMIHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O7/c1-20-14-15-22(35-19-21-12-9-8-10-13-21)23(18-20)34-16-11-17-36-31(26(33)38-28(5,6)7)24(29)30-25(32)37-27(2,3)4/h8-10,12-15,18H,11,16-17,19H2,1-7H3,(H2,29,30,32).

What are the key properties of tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 529.63 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(5-methyl-2-phenylmethoxyphenoxy)propoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 54452731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).