tert-butyl N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl-methylamino]-N-ethylcarbamate

C27H36ClN3O5 — CID 67085631

IUPACtert-butyl N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl-methylamino]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)N(C)CCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H36ClN3O5/c1-8-31(25(34)36-26(2,3)4)30(7)18-17-29-24(33)27(5,6)35-22-15-11-20(12-16-22)23(32)19-9-13-21(28)14-10-19/h9-16H,8,17-18H2,1-7H3,(H,29,33)
InChIKeyKDMIYUZTKOBSLF-UHFFFAOYSA-N
MW518.05 g/mol
LogP4.95
Rot. Bonds10

About tert-butyl N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl-methylamino]-N-ethylcarbamate

tert-butyl N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl-methylamino]-N-ethylcarbamate (PubChem CID 67085631) has the molecular formula C27H36ClN3O5 and a molecular weight of 518.05 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl-methylamino]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl-methylamino]-N-ethylcarbamate
PubChem CID67085631
Molecular FormulaC27H36ClN3O5
Molecular Weight518.05 g/mol
Exact Mass517.23
IUPAC Nametert-butyl N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl-methylamino]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)N(C)CCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H36ClN3O5/c1-8-31(25(34)36-26(2,3)4)30(7)18-17-29-24(33)27(5,6)35-22-15-11-20(12-16-22)23(32)19-9-13-21(28)14-10-19/h9-16H,8,17-18H2,1-7H3,(H,29,33)
InChIKeyKDMIYUZTKOBSLF-UHFFFAOYSA-N
XLogP4.95
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.05
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-hydroxyethyl)-2-methylpropanamide
CID 154646221
2-(4-chlorophenoxy)-N-[2-(N-ethyl-4-methylanilino)ethyl]-2-methylpropanamide
CID 100519658
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide
CID 25141661
2-[4-(4-chlorobenzoyl)phenoxy]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methylpropanamide
CID 71499301
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-(pyridin-4-ylmethyl)propanamide
CID 154646142
3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid
CID 43092383
(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 56666790
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 2597715
4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 28677125
[3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate
CID 25143517

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl-methylamino]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl-methylamino]-N-ethylcarbamate (CID 67085631) is tert-butyl N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl-methylamino]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl-methylamino]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl-methylamino]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)N(C)CCNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl-methylamino]-N-ethylcarbamate?
The InChIKey is KDMIYUZTKOBSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O5/c1-8-31(25(34)36-26(2,3)4)30(7)18-17-29-24(33)27(5,6)35-22-15-11-20(12-16-22)23(32)19-9-13-21(28)14-10-19/h9-16H,8,17-18H2,1-7H3,(H,29,33).
What are the key properties of tert-butyl N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl-methylamino]-N-ethylcarbamate?
tert-butyl N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl-methylamino]-N-ethylcarbamate has a molecular weight of 518.05 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl-methylamino]-N-ethylcarbamate is sourced from PubChem (CID 67085631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).