bis[1-(2-cyclopentylphenoxy)-3-(3,3-dimethylbutan-2-ylamino)propyl] oxalate

C42H64N2O6 — CID 57146278

IUPACbis[1-(2-cyclopentylphenoxy)-3-(3,3-dimethylbutan-2-ylamino)propyl] oxalate
SMILESCC(NCCC(OC(=O)C(=O)OC(CCNC(C)C(C)(C)C)Oc1ccccc1C1CCCC1)Oc1ccccc1C1CCCC1)C(C)(C)C
InChIInChI=1S/C42H64N2O6/c1-29(41(3,4)5)43-27-25-37(47-35-23-15-13-21-33(35)31-17-9-10-18-31)49-39(45)40(46)50-38(26-28-44-30(2)42(6,7)8)48-36-24-16-14-22-34(36)32-19-11-12-20-32/h13-16,21-24,29-32,37-38,43-44H,9-12,17-20,25-28H2,1-8H3
InChIKeyDBWRCAITRJEFMT-UHFFFAOYSA-N
MW692.98 g/mol
LogP9.03
Rot. Bonds16

About bis[1-(2-cyclopentylphenoxy)-3-(3,3-dimethylbutan-2-ylamino)propyl] oxalate

bis[1-(2-cyclopentylphenoxy)-3-(3,3-dimethylbutan-2-ylamino)propyl] oxalate (PubChem CID 57146278) has the molecular formula C42H64N2O6 and a molecular weight of 692.98 g/mol. Its IUPAC name is bis[1-(2-cyclopentylphenoxy)-3-(3,3-dimethylbutan-2-ylamino)propyl] oxalate.

Molecular Properties

Compound Namebis[1-(2-cyclopentylphenoxy)-3-(3,3-dimethylbutan-2-ylamino)propyl] oxalate
PubChem CID57146278
Molecular FormulaC42H64N2O6
Molecular Weight692.98 g/mol
Exact Mass692.48
IUPAC Namebis[1-(2-cyclopentylphenoxy)-3-(3,3-dimethylbutan-2-ylamino)propyl] oxalate
SMILESCC(NCCC(OC(=O)C(=O)OC(CCNC(C)C(C)(C)C)Oc1ccccc1C1CCCC1)Oc1ccccc1C1CCCC1)C(C)(C)C
InChIInChI=1S/C42H64N2O6/c1-29(41(3,4)5)43-27-25-37(47-35-23-15-13-21-33(35)31-17-9-10-18-31)49-39(45)40(46)50-38(26-28-44-30(2)42(6,7)8)48-36-24-16-14-22-34(36)32-19-11-12-20-32/h13-16,21-24,29-32,37-38,43-44H,9-12,17-20,25-28H2,1-8H3
InChIKeyDBWRCAITRJEFMT-UHFFFAOYSA-N
XLogP9.03
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.98
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate
CID 57135087
(2-cyclohexylphenyl) N-tert-butylcarbamate
CID 174539940
ethyl 4-bromo-4-(2-cyclohexylphenoxy)-2,2-dimethyl-3-oxobutanoate
CID 54571467
1-cyclopropyl-2-propan-2-yloxybenzene
CID 121339492
bis(2-cyclohexylphenyl) nonanedioate
CID 144725019
1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid
CID 157078518
(2-cyclobutylphenyl) acetate
CID 176943294
1-(2-cyclobutylphenyl)-3,4,4-trimethylpentan-1-one
CID 115813607
(2-cyclohexylphenyl) pentyl carbonate
CID 154072254
methyl 2-(2-cyclopentylphenyl)acetate
CID 117047538
2-(2-cyclohexylphenyl)propan-2-yl hydrogen carbonate
CID 67161464
[(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate
CID 11282059

Frequently Asked Questions

What is the IUPAC name of bis[1-(2-cyclopentylphenoxy)-3-(3,3-dimethylbutan-2-ylamino)propyl] oxalate?
The IUPAC name of bis[1-(2-cyclopentylphenoxy)-3-(3,3-dimethylbutan-2-ylamino)propyl] oxalate (CID 57146278) is bis[1-(2-cyclopentylphenoxy)-3-(3,3-dimethylbutan-2-ylamino)propyl] oxalate.
What is the SMILES notation for bis[1-(2-cyclopentylphenoxy)-3-(3,3-dimethylbutan-2-ylamino)propyl] oxalate?
The canonical SMILES for bis[1-(2-cyclopentylphenoxy)-3-(3,3-dimethylbutan-2-ylamino)propyl] oxalate is CC(NCCC(OC(=O)C(=O)OC(CCNC(C)C(C)(C)C)Oc1ccccc1C1CCCC1)Oc1ccccc1C1CCCC1)C(C)(C)C.
What is the InChIKey of bis[1-(2-cyclopentylphenoxy)-3-(3,3-dimethylbutan-2-ylamino)propyl] oxalate?
The InChIKey is DBWRCAITRJEFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N2O6/c1-29(41(3,4)5)43-27-25-37(47-35-23-15-13-21-33(35)31-17-9-10-18-31)49-39(45)40(46)50-38(26-28-44-30(2)42(6,7)8)48-36-24-16-14-22-34(36)32-19-11-12-20-32/h13-16,21-24,29-32,37-38,43-44H,9-12,17-20,25-28H2,1-8H3.
What are the key properties of bis[1-(2-cyclopentylphenoxy)-3-(3,3-dimethylbutan-2-ylamino)propyl] oxalate?
bis[1-(2-cyclopentylphenoxy)-3-(3,3-dimethylbutan-2-ylamino)propyl] oxalate has a molecular weight of 692.98 g/mol, XLogP of 9.03, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-cyclopentylphenoxy)-3-(3,3-dimethylbutan-2-ylamino)propyl] oxalate is sourced from PubChem (CID 57146278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).