N-[2-(4,5-dimethylimidazol-1-yl)ethyl]spiro[2.3]hexane-2-carboxamide

C14H21N3O — CID 131918593

IUPACN-[2-(4,5-dimethylimidazol-1-yl)ethyl]spiro[2.3]hexane-2-carboxamide
SMILESCc1ncn(CCNC(=O)C2CC23CCC3)c1C
InChIInChI=1S/C14H21N3O/c1-10-11(2)17(9-16-10)7-6-15-13(18)12-8-14(12)4-3-5-14/h9,12H,3-8H2,1-2H3,(H,15,18)
InChIKeyYGFHYTVRCGMINZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.81
Rot. Bonds4

About N-[2-(4,5-dimethylimidazol-1-yl)ethyl]spiro[2.3]hexane-2-carboxamide

N-[2-(4,5-dimethylimidazol-1-yl)ethyl]spiro[2.3]hexane-2-carboxamide (PubChem CID 131918593) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[2-(4,5-dimethylimidazol-1-yl)ethyl]spiro[2.3]hexane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethylimidazol-1-yl)ethyl]spiro[2.3]hexane-2-carboxamide
PubChem CID131918593
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN-[2-(4,5-dimethylimidazol-1-yl)ethyl]spiro[2.3]hexane-2-carboxamide
SMILESCc1ncn(CCNC(=O)C2CC23CCC3)c1C
InChIInChI=1S/C14H21N3O/c1-10-11(2)17(9-16-10)7-6-15-13(18)12-8-14(12)4-3-5-14/h9,12H,3-8H2,1-2H3,(H,15,18)
InChIKeyYGFHYTVRCGMINZ-UHFFFAOYSA-N
XLogP1.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]spiro[2.3]hexane-2-carboxamide?
The IUPAC name of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]spiro[2.3]hexane-2-carboxamide (CID 131918593) is N-[2-(4,5-dimethylimidazol-1-yl)ethyl]spiro[2.3]hexane-2-carboxamide.
What is the SMILES notation for N-[2-(4,5-dimethylimidazol-1-yl)ethyl]spiro[2.3]hexane-2-carboxamide?
The canonical SMILES for N-[2-(4,5-dimethylimidazol-1-yl)ethyl]spiro[2.3]hexane-2-carboxamide is Cc1ncn(CCNC(=O)C2CC23CCC3)c1C.
What is the InChIKey of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]spiro[2.3]hexane-2-carboxamide?
The InChIKey is YGFHYTVRCGMINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10-11(2)17(9-16-10)7-6-15-13(18)12-8-14(12)4-3-5-14/h9,12H,3-8H2,1-2H3,(H,15,18).
What are the key properties of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]spiro[2.3]hexane-2-carboxamide?
N-[2-(4,5-dimethylimidazol-1-yl)ethyl]spiro[2.3]hexane-2-carboxamide has a molecular weight of 247.34 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethylimidazol-1-yl)ethyl]spiro[2.3]hexane-2-carboxamide is sourced from PubChem (CID 131918593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).