tert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate

C17H32N4O2 — CID 103821872

IUPACtert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(Cn1ccnc1)C(C)(C)C
InChIInChI=1S/C17H32N4O2/c1-16(2,3)14(12-21-11-10-18-13-21)19-8-7-9-20-15(22)23-17(4,5)6/h10-11,13-14,19H,7-9,12H2,1-6H3,(H,20,22)
InChIKeyGOCNHVIKBFXNAW-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.80
Rot. Bonds7

About tert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate

tert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate (PubChem CID 103821872) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is tert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate
PubChem CID103821872
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Nametert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(Cn1ccnc1)C(C)(C)C
InChIInChI=1S/C17H32N4O2/c1-16(2,3)14(12-21-11-10-18-13-21)19-8-7-9-20-15(22)23-17(4,5)6/h10-11,13-14,19H,7-9,12H2,1-6H3,(H,20,22)
InChIKeyGOCNHVIKBFXNAW-UHFFFAOYSA-N
XLogP2.80
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.80
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

tert-butyl N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)carbamate
CID 65142849
N'-tert-butyl-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)ethane-1,2-diamine
CID 107445275
1-imidazol-1-yl-3,3-dimethyl-N-propylbutan-2-amine
CID 43749580
methyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate
CID 66173138
N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-methoxy-2-methylpropanamide
CID 103028936
tert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate
CID 71848258
tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886454
N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-4-(methylamino)butanamide
CID 60843290
2-ethoxy-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)acetamide
CID 63001421
tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate
CID 56827057
2-amino-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-methylbutanamide
CID 43695409
tert-butyl N-(2-imidazol-1-ylpropyl)carbamate
CID 151187469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate (CID 103821872) is tert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(Cn1ccnc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate?
The InChIKey is GOCNHVIKBFXNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-16(2,3)14(12-21-11-10-18-13-21)19-8-7-9-20-15(22)23-17(4,5)6/h10-11,13-14,19H,7-9,12H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate has a molecular weight of 324.47 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate is sourced from PubChem (CID 103821872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).