ethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate

C28H32N6O6 — CID 56933620

IUPACethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\C)Nc1ccc(Oc2cccc(Oc3ccc(N/C(=N/C)NC(=O)OCC)cc3)c2)cc1
InChIInChI=1S/C28H32N6O6/c1-5-37-27(35)33-25(29-3)31-19-10-14-21(15-11-19)39-23-8-7-9-24(18-23)40-22-16-12-20(13-17-22)32-26(30-4)34-28(36)38-6-2/h7-18H,5-6H2,1-4H3,(H2,29,31,33,35)(H2,30,32,34,36)
InChIKeyQNIRKWKDNWKBIT-UHFFFAOYSA-N
MW548.60 g/mol
LogP5.56
Rot. Bonds8

About ethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate

ethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate (PubChem CID 56933620) has the molecular formula C28H32N6O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is ethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate
PubChem CID56933620
Molecular FormulaC28H32N6O6
Molecular Weight548.60 g/mol
Exact Mass548.24
IUPAC Nameethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\C)Nc1ccc(Oc2cccc(Oc3ccc(N/C(=N/C)NC(=O)OCC)cc3)c2)cc1
InChIInChI=1S/C28H32N6O6/c1-5-37-27(35)33-25(29-3)31-19-10-14-21(15-11-19)39-23-8-7-9-24(18-23)40-22-16-12-20(13-17-22)32-26(30-4)34-28(36)38-6-2/h7-18H,5-6H2,1-4H3,(H2,29,31,33,35)(H2,30,32,34,36)
InChIKeyQNIRKWKDNWKBIT-UHFFFAOYSA-N
XLogP5.56
TPSA143.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate?
The IUPAC name of ethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate (CID 56933620) is ethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate is CCOC(=O)N/C(=N\C)Nc1ccc(Oc2cccc(Oc3ccc(N/C(=N/C)NC(=O)OCC)cc3)c2)cc1.
What is the InChIKey of ethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate?
The InChIKey is QNIRKWKDNWKBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O6/c1-5-37-27(35)33-25(29-3)31-19-10-14-21(15-11-19)39-23-8-7-9-24(18-23)40-22-16-12-20(13-17-22)32-26(30-4)34-28(36)38-6-2/h7-18H,5-6H2,1-4H3,(H2,29,31,33,35)(H2,30,32,34,36).
What are the key properties of ethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate?
ethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate has a molecular weight of 548.60 g/mol, XLogP of 5.56, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate is sourced from PubChem (CID 56933620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).