2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate

C53H74N6O8 — CID 59782300

IUPAC2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCCCCN(CCCC)CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCC(C)OC(=O)Nc3ccc(Cc4ccc(NC(=O)OCCN(CCCC)CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C53H74N6O8/c1-6-10-30-58(31-11-7-2)34-36-64-50(60)54-46-22-14-42(15-23-46)38-44-18-26-48(27-19-44)56-52(62)66-40-41(5)67-53(63)57-49-28-20-45(21-29-49)39-43-16-24-47(25-17-43)55-51(61)65-37-35-59(32-12-8-3)33-13-9-4/h14-29,41H,6-13,30-40H2,1-5H3,(H,54,60)(H,55,61)(H,56,62)(H,57,63)
InChIKeyRMQRZRJAGHHLII-UHFFFAOYSA-N
MW923.21 g/mol
LogP11.96
Rot. Bonds29

About 2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate

2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 59782300) has the molecular formula C53H74N6O8 and a molecular weight of 923.21 g/mol. Its IUPAC name is 2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
PubChem CID59782300
Molecular FormulaC53H74N6O8
Molecular Weight923.21 g/mol
Exact Mass922.56
IUPAC Name2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCCCCN(CCCC)CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCC(C)OC(=O)Nc3ccc(Cc4ccc(NC(=O)OCCN(CCCC)CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C53H74N6O8/c1-6-10-30-58(31-11-7-2)34-36-64-50(60)54-46-22-14-42(15-23-46)38-44-18-26-48(27-19-44)56-52(62)66-40-41(5)67-53(63)57-49-28-20-45(21-29-49)39-43-16-24-47(25-17-43)55-51(61)65-37-35-59(32-12-8-3)33-13-9-4/h14-29,41H,6-13,30-40H2,1-5H3,(H,54,60)(H,55,61)(H,56,62)(H,57,63)
InChIKeyRMQRZRJAGHHLII-UHFFFAOYSA-N
XLogP11.96
TPSA159.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.21
LogP ≤ 511.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The IUPAC name of 2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate (CID 59782300) is 2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The canonical SMILES for 2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate is CCCCN(CCCC)CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCC(C)OC(=O)Nc3ccc(Cc4ccc(NC(=O)OCCN(CCCC)CCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The InChIKey is RMQRZRJAGHHLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H74N6O8/c1-6-10-30-58(31-11-7-2)34-36-64-50(60)54-46-22-14-42(15-23-46)38-44-18-26-48(27-19-44)56-52(62)66-40-41(5)67-53(63)57-49-28-20-45(21-29-49)39-43-16-24-47(25-17-43)55-51(61)65-37-35-59(32-12-8-3)33-13-9-4/h14-29,41H,6-13,30-40H2,1-5H3,(H,54,60)(H,55,61)(H,56,62)(H,57,63).
What are the key properties of 2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 923.21 g/mol, XLogP of 11.96, 29 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 59782300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).