[[1-(2-ethylimidazol-1-yl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate

C13H22N4O2 — CID 54452477

IUPAC[[1-(2-ethylimidazol-1-yl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
SMILESCCc1nccn1CC(=NOC(=O)NC)C(C)(C)C
InChIInChI=1S/C13H22N4O2/c1-6-11-15-7-8-17(11)9-10(13(2,3)4)16-19-12(18)14-5/h7-8H,6,9H2,1-5H3,(H,14,18)
InChIKeyWVWVNBLMKDFCCK-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.20
Rot. Bonds4

About [[1-(2-ethylimidazol-1-yl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate

[[1-(2-ethylimidazol-1-yl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate (PubChem CID 54452477) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is [[1-(2-ethylimidazol-1-yl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate.

Molecular Properties

Compound Name[[1-(2-ethylimidazol-1-yl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
PubChem CID54452477
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name[[1-(2-ethylimidazol-1-yl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
SMILESCCc1nccn1CC(=NOC(=O)NC)C(C)(C)C
InChIInChI=1S/C13H22N4O2/c1-6-11-15-7-8-17(11)9-10(13(2,3)4)16-19-12(18)14-5/h7-8H,6,9H2,1-5H3,(H,14,18)
InChIKeyWVWVNBLMKDFCCK-UHFFFAOYSA-N
XLogP2.20
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-(2-ethylimidazol-1-yl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate?
The IUPAC name of [[1-(2-ethylimidazol-1-yl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate (CID 54452477) is [[1-(2-ethylimidazol-1-yl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate.
What is the SMILES notation for [[1-(2-ethylimidazol-1-yl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate?
The canonical SMILES for [[1-(2-ethylimidazol-1-yl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate is CCc1nccn1CC(=NOC(=O)NC)C(C)(C)C.
What is the InChIKey of [[1-(2-ethylimidazol-1-yl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate?
The InChIKey is WVWVNBLMKDFCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-6-11-15-7-8-17(11)9-10(13(2,3)4)16-19-12(18)14-5/h7-8H,6,9H2,1-5H3,(H,14,18).
What are the key properties of [[1-(2-ethylimidazol-1-yl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate?
[[1-(2-ethylimidazol-1-yl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate has a molecular weight of 266.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(2-ethylimidazol-1-yl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate is sourced from PubChem (CID 54452477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).