tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate

C18H28N2O3 — CID 60596780

IUPACtert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate
SMILESCc1ccc(C)c(NC(=O)CCCN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H28N2O3/c1-13-9-10-14(2)15(12-13)19-16(21)8-7-11-20(6)17(22)23-18(3,4)5/h9-10,12H,7-8,11H2,1-6H3,(H,19,21)
InChIKeyXSLIZRZFFMVTNO-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.89
Rot. Bonds5

About tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate

tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate (PubChem CID 60596780) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate
PubChem CID60596780
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate
SMILESCc1ccc(C)c(NC(=O)CCCN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H28N2O3/c1-13-9-10-14(2)15(12-13)19-16(21)8-7-11-20(6)17(22)23-18(3,4)5/h9-10,12H,7-8,11H2,1-6H3,(H,19,21)
InChIKeyXSLIZRZFFMVTNO-UHFFFAOYSA-N
XLogP3.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate
CID 47082010
tert-butyl N-(2,5-dimethylphenyl)carbamate
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tert-butyl N-methyl-N-[4-oxo-4-(2-pyrrolidin-1-ylanilino)butyl]carbamate
CID 60595272
tert-butyl N-[4-(4-bromo-2-chloro-5-methoxyanilino)-4-oxobutyl]-N-methylcarbamate
CID 129032583
3-[butyl(methyl)amino]-N-(2,5-dimethylphenyl)propanamide;hydrochloride
CID 2902080
N-(2,5-dimethylphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119669251
3-[2-(dimethylamino)ethylamino]-N-(2,5-dimethylphenyl)propanamide
CID 109016422
N-(2,5-dimethylphenyl)-3-(dipropylamino)propanamide
CID 109033115
3-(2,5-dimethylphenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 26909495
N-(2,5-dimethylphenyl)-3-(4-fluorophenoxy)propanamide
CID 31847881
N-(2,5-dimethylphenyl)-4-(4-ethoxyphenoxy)butanamide
CID 7991934
3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 61200119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate (CID 60596780) is tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate is Cc1ccc(C)c(NC(=O)CCCN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate?
The InChIKey is XSLIZRZFFMVTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13-9-10-14(2)15(12-13)19-16(21)8-7-11-20(6)17(22)23-18(3,4)5/h9-10,12H,7-8,11H2,1-6H3,(H,19,21).
What are the key properties of tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate?
tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate has a molecular weight of 320.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 60596780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).