About [4-nitro-2-[3-(oxan-2-yloxy)propoxy]phenyl]methyl N-[4-[bis(2-hydroxyethyl)amino]phenyl]carbamate
[4-nitro-2-[3-(oxan-2-yloxy)propoxy]phenyl]methyl N-[4-[bis(2-hydroxyethyl)amino]phenyl]carbamate (PubChem CID 70117506) has the molecular formula C26H35N3O9
and a molecular weight of 533.58 g/mol. Its IUPAC name is [4-nitro-2-[3-(oxan-2-yloxy)propoxy]phenyl]methyl N-[4-[bis(2-hydroxyethyl)amino]phenyl]carbamate.
Molecular Properties
| Compound Name | [4-nitro-2-[3-(oxan-2-yloxy)propoxy]phenyl]methyl N-[4-[bis(2-hydroxyethyl)amino]phenyl]carbamate |
|---|
| PubChem CID | 70117506 |
|---|
| Molecular Formula | C26H35N3O9 |
|---|
| Molecular Weight | 533.58 g/mol |
|---|
| Exact Mass | 533.24 |
|---|
| IUPAC Name | [4-nitro-2-[3-(oxan-2-yloxy)propoxy]phenyl]methyl N-[4-[bis(2-hydroxyethyl)amino]phenyl]carbamate |
|---|
| SMILES | O=C(Nc1ccc(N(CCO)CCO)cc1)OCc1ccc([N+](=O)[O-])cc1OCCCOC1CCCCO1 |
|---|
| InChI | InChI=1S/C26H35N3O9/c30-13-11-28(12-14-31)22-9-6-21(7-10-22)27-26(32)38-19-20-5-8-23(29(33)34)18-24(20)35-16-3-17-37-25-4-1-2-15-36-25/h5-10,18,25,30-31H,1-4,11-17,19H2,(H,27,32) |
|---|
| InChIKey | ADFKBEMRMUUMIP-UHFFFAOYSA-N |
|---|
| XLogP | 3.45 |
|---|
| TPSA | 152.86 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 15 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 533.58 |
| LogP ≤ 5 | 3.45 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze [4-nitro-2-[3-(oxan-2-yloxy)propoxy]phenyl]methyl N-[4-[bis(2-hydroxyethyl)amino]phenyl]carbamate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [4-nitro-2-[3-(oxan-2-yloxy)propoxy]phenyl]methyl N-[4-[bis(2-hydroxyethyl)amino]phenyl]carbamate?
The IUPAC name of [4-nitro-2-[3-(oxan-2-yloxy)propoxy]phenyl]methyl N-[4-[bis(2-hydroxyethyl)amino]phenyl]carbamate (CID 70117506) is [4-nitro-2-[3-(oxan-2-yloxy)propoxy]phenyl]methyl N-[4-[bis(2-hydroxyethyl)amino]phenyl]carbamate.
What is the SMILES notation for [4-nitro-2-[3-(oxan-2-yloxy)propoxy]phenyl]methyl N-[4-[bis(2-hydroxyethyl)amino]phenyl]carbamate?
The canonical SMILES for [4-nitro-2-[3-(oxan-2-yloxy)propoxy]phenyl]methyl N-[4-[bis(2-hydroxyethyl)amino]phenyl]carbamate is O=C(Nc1ccc(N(CCO)CCO)cc1)OCc1ccc([N+](=O)[O-])cc1OCCCOC1CCCCO1.
What is the InChIKey of [4-nitro-2-[3-(oxan-2-yloxy)propoxy]phenyl]methyl N-[4-[bis(2-hydroxyethyl)amino]phenyl]carbamate?
The InChIKey is ADFKBEMRMUUMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O9/c30-13-11-28(12-14-31)22-9-6-21(7-10-22)27-26(32)38-19-20-5-8-23(29(33)34)18-24(20)35-16-3-17-37-25-4-1-2-15-36-25/h5-10,18,25,30-31H,1-4,11-17,19H2,(H,27,32).
What are the key properties of [4-nitro-2-[3-(oxan-2-yloxy)propoxy]phenyl]methyl N-[4-[bis(2-hydroxyethyl)amino]phenyl]carbamate?
[4-nitro-2-[3-(oxan-2-yloxy)propoxy]phenyl]methyl N-[4-[bis(2-hydroxyethyl)amino]phenyl]carbamate has a molecular weight of 533.58 g/mol, XLogP of 3.45, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-2-[3-(oxan-2-yloxy)propoxy]phenyl]methyl N-[4-[bis(2-hydroxyethyl)amino]phenyl]carbamate is sourced from PubChem (CID 70117506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).