tert-butyl N-[6-[[2-(1,4-dioxonaphthalen-2-yl)oxyacetyl]amino]hexyl]carbamate

C23H30N2O6 — CID 162661638

IUPACtert-butyl N-[6-[[2-(1,4-dioxonaphthalen-2-yl)oxyacetyl]amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=O)COC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C23H30N2O6/c1-23(2,3)31-22(29)25-13-9-5-4-8-12-24-20(27)15-30-19-14-18(26)16-10-6-7-11-17(16)21(19)28/h6-7,10-11,14H,4-5,8-9,12-13,15H2,1-3H3,(H,24,27)(H,25,29)
InChIKeyWWWIOKSJKDDIQI-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.17
Rot. Bonds10

About tert-butyl N-[6-[[2-(1,4-dioxonaphthalen-2-yl)oxyacetyl]amino]hexyl]carbamate

tert-butyl N-[6-[[2-(1,4-dioxonaphthalen-2-yl)oxyacetyl]amino]hexyl]carbamate (PubChem CID 162661638) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is tert-butyl N-[6-[[2-(1,4-dioxonaphthalen-2-yl)oxyacetyl]amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[2-(1,4-dioxonaphthalen-2-yl)oxyacetyl]amino]hexyl]carbamate
PubChem CID162661638
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Nametert-butyl N-[6-[[2-(1,4-dioxonaphthalen-2-yl)oxyacetyl]amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=O)COC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C23H30N2O6/c1-23(2,3)31-22(29)25-13-9-5-4-8-12-24-20(27)15-30-19-14-18(26)16-10-6-7-11-17(16)21(19)28/h6-7,10-11,14H,4-5,8-9,12-13,15H2,1-3H3,(H,24,27)(H,25,29)
InChIKeyWWWIOKSJKDDIQI-UHFFFAOYSA-N
XLogP3.17
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(1,4-dioxonaphthalen-2-yl)propyl]carbamate
CID 71480161
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]carbamate
CID 10852825
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid
CID 175315405
N-[6-amino-5-(aminomethyl)hexyl]-2-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyacetamide;bis(2,2,2-trifluoroacetic acid)
CID 162662314
tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate
CID 170912768
tert-butyl N-[2-[3-[[2-(2-methoxyphenoxy)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918782
tert-butyl N-[2-[3-[[2-(2-ethoxyphenoxy)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918727
dimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate
CID 155982391
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl N-[6-[[2-hydroxy-2-(2-hydroxyphenyl)acetyl]amino]hexyl]carbamate
CID 118334826

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[2-(1,4-dioxonaphthalen-2-yl)oxyacetyl]amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[2-(1,4-dioxonaphthalen-2-yl)oxyacetyl]amino]hexyl]carbamate (CID 162661638) is tert-butyl N-[6-[[2-(1,4-dioxonaphthalen-2-yl)oxyacetyl]amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[2-(1,4-dioxonaphthalen-2-yl)oxyacetyl]amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[2-(1,4-dioxonaphthalen-2-yl)oxyacetyl]amino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCNC(=O)COC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[6-[[2-(1,4-dioxonaphthalen-2-yl)oxyacetyl]amino]hexyl]carbamate?
The InChIKey is WWWIOKSJKDDIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-23(2,3)31-22(29)25-13-9-5-4-8-12-24-20(27)15-30-19-14-18(26)16-10-6-7-11-17(16)21(19)28/h6-7,10-11,14H,4-5,8-9,12-13,15H2,1-3H3,(H,24,27)(H,25,29).
What are the key properties of tert-butyl N-[6-[[2-(1,4-dioxonaphthalen-2-yl)oxyacetyl]amino]hexyl]carbamate?
tert-butyl N-[6-[[2-(1,4-dioxonaphthalen-2-yl)oxyacetyl]amino]hexyl]carbamate has a molecular weight of 430.50 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[2-(1,4-dioxonaphthalen-2-yl)oxyacetyl]amino]hexyl]carbamate is sourced from PubChem (CID 162661638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).