tert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate

C22H35N3O5 — CID 108919091

IUPACtert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)NCCNC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O5/c1-15(2)17-7-9-18(10-8-17)29-16(3)20(27)24-14-13-23-19(26)11-12-25-21(28)30-22(4,5)6/h7-10,15-16H,11-14H2,1-6H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyLCHHBOCHYFPUJR-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.72
Rot. Bonds10

About tert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate

tert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate (PubChem CID 108919091) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate
PubChem CID108919091
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Nametert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)NCCNC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O5/c1-15(2)17-7-9-18(10-8-17)29-16(3)20(27)24-14-13-23-19(26)11-12-25-21(28)30-22(4,5)6/h7-10,15-16H,11-14H2,1-6H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyLCHHBOCHYFPUJR-UHFFFAOYSA-N
XLogP2.72
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-propan-2-ylphenoxy)-N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]propanamide
CID 4954241
tert-butyl N-[3-oxo-3-[4-[[2-(4-propan-2-ylphenoxy)propanoylamino]methyl]piperidin-1-yl]propyl]carbamate
CID 108919318
tert-butyl N-[2-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethylamino]-2-oxoethyl]carbamate
CID 108537115
tert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate
CID 108917148
2-chloroethyl N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]carbamate
CID 108572823
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 108538670
N-[2-[(2-phenoxyacetyl)amino]ethyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 108541576
N-pentyl-2-(4-propan-2-ylphenoxy)propanamide
CID 64763482
tert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate
CID 108918406
N-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethyl]cyclopropanecarboxamide
CID 108541568
tert-butyl N-[2-oxo-2-[2-[(4-propan-2-ylbenzoyl)amino]ethylamino]ethyl]carbamate
CID 108570352
tert-butyl N-[2-(4-propan-2-yloxyanilino)ethyl]carbamate
CID 115671145

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate (CID 108919091) is tert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate is CC(Oc1ccc(C(C)C)cc1)C(=O)NCCNC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate?
The InChIKey is LCHHBOCHYFPUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-15(2)17-7-9-18(10-8-17)29-16(3)20(27)24-14-13-23-19(26)11-12-25-21(28)30-22(4,5)6/h7-10,15-16H,11-14H2,1-6H3,(H,23,26)(H,24,27)(H,25,28).
What are the key properties of tert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate has a molecular weight of 421.54 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[2-[2-(4-propan-2-ylphenoxy)propanoylamino]ethylamino]propyl]carbamate is sourced from PubChem (CID 108919091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).