tert-butyl N-[2-methylidene-1-(1-methylimidazol-2-yl)butyl]carbamate

C14H23N3O2 — CID 170646681

IUPACtert-butyl N-[2-methylidene-1-(1-methylimidazol-2-yl)butyl]carbamate
SMILESC=C(CC)C(NC(=O)OC(C)(C)C)c1nccn1C
InChIInChI=1S/C14H23N3O2/c1-7-10(2)11(12-15-8-9-17(12)6)16-13(18)19-14(3,4)5/h8-9,11H,2,7H2,1,3-6H3,(H,16,18)
InChIKeyFCKZALFZUIYLTL-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.95
Rot. Bonds4

About tert-butyl N-[2-methylidene-1-(1-methylimidazol-2-yl)butyl]carbamate

tert-butyl N-[2-methylidene-1-(1-methylimidazol-2-yl)butyl]carbamate (PubChem CID 170646681) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is tert-butyl N-[2-methylidene-1-(1-methylimidazol-2-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methylidene-1-(1-methylimidazol-2-yl)butyl]carbamate
PubChem CID170646681
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Nametert-butyl N-[2-methylidene-1-(1-methylimidazol-2-yl)butyl]carbamate
SMILESC=C(CC)C(NC(=O)OC(C)(C)C)c1nccn1C
InChIInChI=1S/C14H23N3O2/c1-7-10(2)11(12-15-8-9-17(12)6)16-13(18)19-14(3,4)5/h8-9,11H,2,7H2,1,3-6H3,(H,16,18)
InChIKeyFCKZALFZUIYLTL-UHFFFAOYSA-N
XLogP2.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate
CID 103913862
tert-butyl N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamate
CID 95318789
tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate
CID 131724444
tert-butyl N-[3-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxopropyl]carbamate
CID 46533040
tert-butyl N-methyl-N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate
CID 103913871
tert-butyl N-[4-[2-(1-methylimidazol-2-yl)ethylamino]cyclohexyl]carbamate
CID 103715474
ethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate
CID 110474175
3-(1-butylimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881395
tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate
CID 97072003
1-(1-methylimidazol-2-yl)propane-1-thiol
CID 174522847
tert-butyl N-[2-(hydroxymethyl)-3-methyl-2-[2-(1-methylimidazol-2-yl)ethyl]butyl]carbamate
CID 106507761
2,2-dimethyl-1-(1-methylimidazol-2-yl)butan-1-ol
CID 115799884

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methylidene-1-(1-methylimidazol-2-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[2-methylidene-1-(1-methylimidazol-2-yl)butyl]carbamate (CID 170646681) is tert-butyl N-[2-methylidene-1-(1-methylimidazol-2-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methylidene-1-(1-methylimidazol-2-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methylidene-1-(1-methylimidazol-2-yl)butyl]carbamate is C=C(CC)C(NC(=O)OC(C)(C)C)c1nccn1C.
What is the InChIKey of tert-butyl N-[2-methylidene-1-(1-methylimidazol-2-yl)butyl]carbamate?
The InChIKey is FCKZALFZUIYLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-7-10(2)11(12-15-8-9-17(12)6)16-13(18)19-14(3,4)5/h8-9,11H,2,7H2,1,3-6H3,(H,16,18).
What are the key properties of tert-butyl N-[2-methylidene-1-(1-methylimidazol-2-yl)butyl]carbamate?
tert-butyl N-[2-methylidene-1-(1-methylimidazol-2-yl)butyl]carbamate has a molecular weight of 265.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methylidene-1-(1-methylimidazol-2-yl)butyl]carbamate is sourced from PubChem (CID 170646681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).