tert-butyl N-[2-[2-[2-[(3-chloro-1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)amino]ethoxy]ethoxy]ethyl]carbamate

C21H27ClN2O8 — CID 163260573

IUPACtert-butyl N-[2-[2-[2-[(3-chloro-1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)amino]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCNc1c(O)c2c(c(O)c1Cl)C(=O)C=CC2=O
InChIInChI=1S/C21H27ClN2O8/c1-21(2,3)32-20(29)24-7-9-31-11-10-30-8-6-23-17-16(22)18(27)14-12(25)4-5-13(26)15(14)19(17)28/h4-5,23,27-28H,6-11H2,1-3H3,(H,24,29)
InChIKeyJBASCFISTXWKOM-UHFFFAOYSA-N
MW470.91 g/mol
LogP2.66
Rot. Bonds10

About tert-butyl N-[2-[2-[2-[(3-chloro-1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)amino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[(3-chloro-1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 163260573) has the molecular formula C21H27ClN2O8 and a molecular weight of 470.91 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[(3-chloro-1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[(3-chloro-1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)amino]ethoxy]ethoxy]ethyl]carbamate
PubChem CID163260573
Molecular FormulaC21H27ClN2O8
Molecular Weight470.91 g/mol
Exact Mass470.15
IUPAC Nametert-butyl N-[2-[2-[2-[(3-chloro-1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)amino]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCNc1c(O)c2c(c(O)c1Cl)C(=O)C=CC2=O
InChIInChI=1S/C21H27ClN2O8/c1-21(2,3)32-20(29)24-7-9-31-11-10-30-8-6-23-17-16(22)18(27)14-12(25)4-5-13(26)15(14)19(17)28/h4-5,23,27-28H,6-11H2,1-3H3,(H,24,29)
InChIKeyJBASCFISTXWKOM-UHFFFAOYSA-N
XLogP2.66
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[(3-chloro-1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)amino]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[(3-chloro-1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)amino]ethoxy]ethoxy]ethyl]carbamate (CID 163260573) is tert-butyl N-[2-[2-[2-[(3-chloro-1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)amino]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[(3-chloro-1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)amino]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[(3-chloro-1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)amino]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCNc1c(O)c2c(c(O)c1Cl)C(=O)C=CC2=O.
What is the InChIKey of tert-butyl N-[2-[2-[2-[(3-chloro-1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)amino]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is JBASCFISTXWKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O8/c1-21(2,3)32-20(29)24-7-9-31-11-10-30-8-6-23-17-16(22)18(27)14-12(25)4-5-13(26)15(14)19(17)28/h4-5,23,27-28H,6-11H2,1-3H3,(H,24,29).
What are the key properties of tert-butyl N-[2-[2-[2-[(3-chloro-1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)amino]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[(3-chloro-1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 470.91 g/mol, XLogP of 2.66, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[(3-chloro-1,4-dihydroxy-5,8-dioxonaphthalen-2-yl)amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 163260573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).