tert-butyl N-[2,2-difluoro-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propyl]carbamate

C13H22F2N4O2 — CID 104954055

IUPACtert-butyl N-[2,2-difluoro-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propyl]carbamate
SMILESCc1ncc(CNCC(F)(F)CNC(=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C13H22F2N4O2/c1-9-17-6-10(19-9)5-16-7-13(14,15)8-18-11(20)21-12(2,3)4/h6,16H,5,7-8H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyANMLKCPOUHLKGN-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.97
Rot. Bonds6

About tert-butyl N-[2,2-difluoro-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propyl]carbamate

tert-butyl N-[2,2-difluoro-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propyl]carbamate (PubChem CID 104954055) has the molecular formula C13H22F2N4O2 and a molecular weight of 304.34 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propyl]carbamate
PubChem CID104954055
Molecular FormulaC13H22F2N4O2
Molecular Weight304.34 g/mol
Exact Mass304.17
IUPAC Nametert-butyl N-[2,2-difluoro-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propyl]carbamate
SMILESCc1ncc(CNCC(F)(F)CNC(=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C13H22F2N4O2/c1-9-17-6-10(19-9)5-16-7-13(14,15)8-18-11(20)21-12(2,3)4/h6,16H,5,7-8H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyANMLKCPOUHLKGN-UHFFFAOYSA-N
XLogP1.97
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2-(2-amino-1H-imidazol-5-yl)ethyl)carbamate
CID 573085
1,1-Dimethylethyl N-(3-((2-(1H-imidazol-5-yl)ethyl)amino)-3-oxopropyl)carbamate
CID 10588966
tert-butyl N-[(1H-imidazol-4-yl)methyl]carbamate
CID 57321556
tert-butyl N-[2-(1H-imidazol-5-yl)ethyl]carbamate
CID 402562
Histamine, 2-trifluoromethyl-N-t-butyloxycarbonyl-
CID 546504
4-(Trifluoroacetamidomethyl)imidazole
CID 18369281
N-[(2-ethyl-1H-imidazol-4-yl)methyl]-2,2,2-trifluoroacetamide
CID 57034232
2,2,2-trifluoro-N-(1H-imidazol-5-ylmethyl)-N-methylacetamide
CID 57318631
Imidazo[1,5-a]pyrazine-7(8h)-carboxylic acid,5,6-dihydro-3-(trifluoromethyl)-,1,1-dimethylethyl ester
CID 57518450
tert-butyl 4-(4-(trifluoromethyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67112037
[1-(4-Trifluoromethyl-1H-imidazol-2-yl)-cyclopropyl]-carbamic acid tert-butyl ester
CID 67389842
tert-butyl (2S)-4-fluoro-2-(5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 68066919

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propyl]carbamate (CID 104954055) is tert-butyl N-[2,2-difluoro-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propyl]carbamate is Cc1ncc(CNCC(F)(F)CNC(=O)OC(C)(C)C)[nH]1.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propyl]carbamate?
The InChIKey is ANMLKCPOUHLKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N4O2/c1-9-17-6-10(19-9)5-16-7-13(14,15)8-18-11(20)21-12(2,3)4/h6,16H,5,7-8H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[2,2-difluoro-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propyl]carbamate has a molecular weight of 304.34 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-difluoro-3-[(2-methyl-1H-imidazol-5-yl)methylamino]propyl]carbamate is sourced from PubChem (CID 104954055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).