tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate

C17H26N2O3 — CID 9138446

IUPACtert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
SMILESCc1ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C17H26N2O3/c1-12-8-9-14(11-13(12)2)19-15(20)7-6-10-18-16(21)22-17(3,4)5/h8-9,11H,6-7,10H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyCTKIOXFGPXZCFE-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.55
Rot. Bonds5

About tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate

tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate (PubChem CID 9138446) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
PubChem CID9138446
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
SMILESCc1ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C17H26N2O3/c1-12-8-9-14(11-13(12)2)19-15(20)7-6-10-18-16(21)22-17(3,4)5/h8-9,11H,6-7,10H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyCTKIOXFGPXZCFE-UHFFFAOYSA-N
XLogP3.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(4-methyl-3-sulfamoylanilino)-4-oxobutyl]carbamate
CID 55408911
tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate
CID 9138271
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
tert-butyl N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]carbamate
CID 9210708
N-(3,4-dimethylphenyl)-4-(methylamino)butanamide
CID 60842744
tert-butyl N-[4-oxo-4-(4-sulfamoylanilino)butyl]carbamate
CID 118707459
tert-butyl N-[4-[4-(methylsulfamoyl)anilino]-4-oxobutyl]carbamate
CID 9188430
tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110027006
tert-butyl N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]carbamate
CID 134311773
tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
CID 108917175
tert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate
CID 9470236
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate (CID 9138446) is tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate is Cc1ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate?
The InChIKey is CTKIOXFGPXZCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12-8-9-14(11-13(12)2)19-15(20)7-6-10-18-16(21)22-17(3,4)5/h8-9,11H,6-7,10H2,1-5H3,(H,18,21)(H,19,20).
What are the key properties of tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate?
tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate has a molecular weight of 306.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate is sourced from PubChem (CID 9138446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).