tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate

C29H35N3O6 — CID 25133563

About tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate

tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate (PubChem CID 25133563) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate
• PubChem CID: 25133563
• Molecular Formula: C29H35N3O6
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.25
• IUPAC Name: tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCN(Cc1ccccc1)CC(O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H35N3O6/c1-29(2,3)38-28(34)30-16-17-31(19-22-10-6-4-7-11-22)20-26(33)24-14-15-27(25(18-24)32(35)36)37-21-23-12-8-5-9-13-23/h4-15,18,26,33H,16-17,19-21H2,1-3H3,(H,30,34)
• InChIKey: YHODKPKISNNXJB-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 114.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate (CID 25133563) is tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(Cc1ccccc1)CC(O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1.

What is the InChIKey of tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate?

The InChIKey is YHODKPKISNNXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-29(2,3)38-28(34)30-16-17-31(19-22-10-6-4-7-11-22)20-26(33)24-14-15-27(25(18-24)32(35)36)37-21-23-12-8-5-9-13-23/h4-15,18,26,33H,16-17,19-21H2,1-3H3,(H,30,34).

What are the key properties of tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate?

tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate has a molecular weight of 521.61 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 25133563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).