tert-butyl N-[2-methyl-4-[3-(2-methylimidazol-1-yl)propylamino]-4-oxobutan-2-yl]carbamate

C17H30N4O3 — CID 56794243

IUPACtert-butyl N-[2-methyl-4-[3-(2-methylimidazol-1-yl)propylamino]-4-oxobutan-2-yl]carbamate
SMILESCc1nccn1CCCNC(=O)CC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H30N4O3/c1-13-18-9-11-21(13)10-7-8-19-14(22)12-17(5,6)20-15(23)24-16(2,3)4/h9,11H,7-8,10,12H2,1-6H3,(H,19,22)(H,20,23)
InChIKeyJHFYFGGOKYYEDE-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.39
Rot. Bonds7

About tert-butyl N-[2-methyl-4-[3-(2-methylimidazol-1-yl)propylamino]-4-oxobutan-2-yl]carbamate

tert-butyl N-[2-methyl-4-[3-(2-methylimidazol-1-yl)propylamino]-4-oxobutan-2-yl]carbamate (PubChem CID 56794243) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-4-[3-(2-methylimidazol-1-yl)propylamino]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-4-[3-(2-methylimidazol-1-yl)propylamino]-4-oxobutan-2-yl]carbamate
PubChem CID56794243
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Nametert-butyl N-[2-methyl-4-[3-(2-methylimidazol-1-yl)propylamino]-4-oxobutan-2-yl]carbamate
SMILESCc1nccn1CCCNC(=O)CC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H30N4O3/c1-13-18-9-11-21(13)10-7-8-19-14(22)12-17(5,6)20-15(23)24-16(2,3)4/h9,11H,7-8,10,12H2,1-6H3,(H,19,22)(H,20,23)
InChIKeyJHFYFGGOKYYEDE-UHFFFAOYSA-N
XLogP2.39
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid
CID 164578125
4-(4-tert-butylphenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]butanamide
CID 55957830
tert-butyl N-[3-[(4-methyl-3-oxopyrazin-2-yl)amino]propyl]carbamate
CID 115657447
tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate
CID 131724444
N-ethyl-7-(2-methylimidazol-1-yl)heptanamide
CID 54522614
1-ethyl-1-methyl-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 71868078
1-butyl-2-methylimidazole;methyl hydrogen carbonate
CID 175255728
3-(2-methylimidazol-1-yl)propylhydrazine
CID 123546273
1-(5,5-dimethylhexyl)-2-methylimidazole
CID 168848889
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea
CID 60546601
4-(2-methylimidazol-1-yl)butane-1-sulfonic acid
CID 71342023
ethane;N'-[3-(2-methylimidazol-1-yl)propyl]methanediamine
CID 155737124

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-4-[3-(2-methylimidazol-1-yl)propylamino]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-4-[3-(2-methylimidazol-1-yl)propylamino]-4-oxobutan-2-yl]carbamate (CID 56794243) is tert-butyl N-[2-methyl-4-[3-(2-methylimidazol-1-yl)propylamino]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-4-[3-(2-methylimidazol-1-yl)propylamino]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-4-[3-(2-methylimidazol-1-yl)propylamino]-4-oxobutan-2-yl]carbamate is Cc1nccn1CCCNC(=O)CC(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methyl-4-[3-(2-methylimidazol-1-yl)propylamino]-4-oxobutan-2-yl]carbamate?
The InChIKey is JHFYFGGOKYYEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-13-18-9-11-21(13)10-7-8-19-14(22)12-17(5,6)20-15(23)24-16(2,3)4/h9,11H,7-8,10,12H2,1-6H3,(H,19,22)(H,20,23).
What are the key properties of tert-butyl N-[2-methyl-4-[3-(2-methylimidazol-1-yl)propylamino]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[2-methyl-4-[3-(2-methylimidazol-1-yl)propylamino]-4-oxobutan-2-yl]carbamate has a molecular weight of 338.45 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-4-[3-(2-methylimidazol-1-yl)propylamino]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56794243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).