ethyl N-[2-[bis(ethoxycarbonyl)amino]ethyl]-N-[2-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]-2-oxoethyl]carbamate

C29H36ClN5O8 — CID 11319525

About ethyl N-[2-[bis(ethoxycarbonyl)amino]ethyl]-N-[2-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]-2-oxoethyl]carbamate

ethyl N-[2-[bis(ethoxycarbonyl)amino]ethyl]-N-[2-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]-2-oxoethyl]carbamate (PubChem CID 11319525) has the molecular formula C29H36ClN5O8 and a molecular weight of 618.09 g/mol. Its IUPAC name is ethyl N-[2-[bis(ethoxycarbonyl)amino]ethyl]-N-[2-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[2-[bis(ethoxycarbonyl)amino]ethyl]-N-[2-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]-2-oxoethyl]carbamate
• PubChem CID: 11319525
• Molecular Formula: C29H36ClN5O8
• Molecular Weight: 618.09 g/mol
• Exact Mass: 617.23
• IUPAC Name: ethyl N-[2-[bis(ethoxycarbonyl)amino]ethyl]-N-[2-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]-2-oxoethyl]carbamate
• SMILES: CCOC(=O)N(CCN(C(=O)OCC)C(=O)OCC)CC(=O)NCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
• InChI: InChI=1S/C29H36ClN5O8/c1-5-41-27(37)34(14-15-35(28(38)42-6-2)29(39)43-7-3)18-25(36)31-12-13-32-26-21-10-8-19(30)16-24(21)33-23-11-9-20(40-4)17-22(23)26/h8-11,16-17H,5-7,12-15,18H2,1-4H3,(H,31,36)(H,32,33)
• InChIKey: MOMVUDCXCKIOLB-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 148.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.09
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 ethyl N-[2-[bis(ethoxycarbonyl)amino]ethyl]-N-[2-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]-2-oxoethyl]carbamate?

The IUPAC name of ethyl N-[2-[bis(ethoxycarbonyl)amino]ethyl]-N-[2-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]-2-oxoethyl]carbamate (CID 11319525) is ethyl N-[2-[bis(ethoxycarbonyl)amino]ethyl]-N-[2-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for ethyl N-[2-[bis(ethoxycarbonyl)amino]ethyl]-N-[2-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]-2-oxoethyl]carbamate?

The canonical SMILES for ethyl N-[2-[bis(ethoxycarbonyl)amino]ethyl]-N-[2-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]-2-oxoethyl]carbamate is CCOC(=O)N(CCN(C(=O)OCC)C(=O)OCC)CC(=O)NCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12.

What is the InChIKey of ethyl N-[2-[bis(ethoxycarbonyl)amino]ethyl]-N-[2-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]-2-oxoethyl]carbamate?

The InChIKey is MOMVUDCXCKIOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O8/c1-5-41-27(37)34(14-15-35(28(38)42-6-2)29(39)43-7-3)18-25(36)31-12-13-32-26-21-10-8-19(30)16-24(21)33-23-11-9-20(40-4)17-22(23)26/h8-11,16-17H,5-7,12-15,18H2,1-4H3,(H,31,36)(H,32,33).

What are the key properties of ethyl N-[2-[bis(ethoxycarbonyl)amino]ethyl]-N-[2-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]-2-oxoethyl]carbamate?

ethyl N-[2-[bis(ethoxycarbonyl)amino]ethyl]-N-[2-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]-2-oxoethyl]carbamate has a molecular weight of 618.09 g/mol, XLogP of 4.65, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[bis(ethoxycarbonyl)amino]ethyl]-N-[2-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 11319525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).