tert-butyl N-[amino-[2-(2,4,6-trimethylphenoxy)propanoylamino]methylidene]carbamate

C18H27N3O4 — CID 159358280

IUPACtert-butyl N-[amino-[2-(2,4,6-trimethylphenoxy)propanoylamino]methylidene]carbamate
SMILESCc1cc(C)c(OC(C)C(=O)NC(N)=NC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C18H27N3O4/c1-10-8-11(2)14(12(3)9-10)24-13(4)15(22)20-16(19)21-17(23)25-18(5,6)7/h8-9,13H,1-7H3,(H3,19,20,21,22,23)
InChIKeyUWJPKKHROLEFLY-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.75
Rot. Bonds3

About tert-butyl N-[amino-[2-(2,4,6-trimethylphenoxy)propanoylamino]methylidene]carbamate

tert-butyl N-[amino-[2-(2,4,6-trimethylphenoxy)propanoylamino]methylidene]carbamate (PubChem CID 159358280) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl N-[amino-[2-(2,4,6-trimethylphenoxy)propanoylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino-[2-(2,4,6-trimethylphenoxy)propanoylamino]methylidene]carbamate
PubChem CID159358280
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl N-[amino-[2-(2,4,6-trimethylphenoxy)propanoylamino]methylidene]carbamate
SMILESCc1cc(C)c(OC(C)C(=O)NC(N)=NC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C18H27N3O4/c1-10-8-11(2)14(12(3)9-10)24-13(4)15(22)20-16(19)21-17(23)25-18(5,6)7/h8-9,13H,1-7H3,(H3,19,20,21,22,23)
InChIKeyUWJPKKHROLEFLY-UHFFFAOYSA-N
XLogP2.75
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-carbamoyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide
CID 65471706
2-(4-bromo-2,6-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 4960970
2-(2,4-dimethyl-6-sulfamoylphenoxy)-N-propan-2-ylpropanamide
CID 82917914
tert-butyl (NZ)-N-[1-amino-2-(2,4-dimethylphenyl)ethylidene]carbamate
CID 82485646
2-(2,4-dimethyl-6-sulfamoylphenoxy)-N-propylpropanamide
CID 82917132
2-(2,4-dimethyl-6-nitrophenoxy)propanehydrazide
CID 63570531
tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate
CID 72985780
3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid
CID 43117984
(2S)-2-(4-bromo-2,6-dimethylphenoxy)propanamide
CID 40771290
tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 146030264
tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate
CID 123430572
ethane;1,3,5-trimethyl-2-propan-2-yloxybenzene
CID 142216481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino-[2-(2,4,6-trimethylphenoxy)propanoylamino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[amino-[2-(2,4,6-trimethylphenoxy)propanoylamino]methylidene]carbamate (CID 159358280) is tert-butyl N-[amino-[2-(2,4,6-trimethylphenoxy)propanoylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino-[2-(2,4,6-trimethylphenoxy)propanoylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino-[2-(2,4,6-trimethylphenoxy)propanoylamino]methylidene]carbamate is Cc1cc(C)c(OC(C)C(=O)NC(N)=NC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl N-[amino-[2-(2,4,6-trimethylphenoxy)propanoylamino]methylidene]carbamate?
The InChIKey is UWJPKKHROLEFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-10-8-11(2)14(12(3)9-10)24-13(4)15(22)20-16(19)21-17(23)25-18(5,6)7/h8-9,13H,1-7H3,(H3,19,20,21,22,23).
What are the key properties of tert-butyl N-[amino-[2-(2,4,6-trimethylphenoxy)propanoylamino]methylidene]carbamate?
tert-butyl N-[amino-[2-(2,4,6-trimethylphenoxy)propanoylamino]methylidene]carbamate has a molecular weight of 349.43 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino-[2-(2,4,6-trimethylphenoxy)propanoylamino]methylidene]carbamate is sourced from PubChem (CID 159358280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).