5-methylidene-1-piperidin-4-yl-3H-cyclohepta[d]imidazol-2-one

C14H17N3O — CID 89199682

IUPAC5-methylidene-1-piperidin-4-yl-3H-cyclohepta[d]imidazol-2-one
SMILESC=C1C=CC=c2c([nH]c(=O)n2C2CCNCC2)=C1
InChIInChI=1S/C14H17N3O/c1-10-3-2-4-13-12(9-10)16-14(18)17(13)11-5-7-15-8-6-11/h2-4,9,11,15H,1,5-8H2,(H,16,18)
InChIKeyVEFJVWPBUBYIJH-UHFFFAOYSA-N
MW243.31 g/mol
LogP-0.21
Rot. Bonds1

About 5-methylidene-1-piperidin-4-yl-3H-cyclohepta[d]imidazol-2-one

5-methylidene-1-piperidin-4-yl-3H-cyclohepta[d]imidazol-2-one (PubChem CID 89199682) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 5-methylidene-1-piperidin-4-yl-3H-cyclohepta[d]imidazol-2-one.

Molecular Properties

Compound Name5-methylidene-1-piperidin-4-yl-3H-cyclohepta[d]imidazol-2-one
PubChem CID89199682
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name5-methylidene-1-piperidin-4-yl-3H-cyclohepta[d]imidazol-2-one
SMILESC=C1C=CC=c2c([nH]c(=O)n2C2CCNCC2)=C1
InChIInChI=1S/C14H17N3O/c1-10-3-2-4-13-12(9-10)16-14(18)17(13)11-5-7-15-8-6-11/h2-4,9,11,15H,1,5-8H2,(H,16,18)
InChIKeyVEFJVWPBUBYIJH-UHFFFAOYSA-N
XLogP-0.21
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methylidene-1-piperidin-4-yl-3H-cyclohepta[d]imidazol-2-one?
The IUPAC name of 5-methylidene-1-piperidin-4-yl-3H-cyclohepta[d]imidazol-2-one (CID 89199682) is 5-methylidene-1-piperidin-4-yl-3H-cyclohepta[d]imidazol-2-one.
What is the SMILES notation for 5-methylidene-1-piperidin-4-yl-3H-cyclohepta[d]imidazol-2-one?
The canonical SMILES for 5-methylidene-1-piperidin-4-yl-3H-cyclohepta[d]imidazol-2-one is C=C1C=CC=c2c([nH]c(=O)n2C2CCNCC2)=C1.
What is the InChIKey of 5-methylidene-1-piperidin-4-yl-3H-cyclohepta[d]imidazol-2-one?
The InChIKey is VEFJVWPBUBYIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10-3-2-4-13-12(9-10)16-14(18)17(13)11-5-7-15-8-6-11/h2-4,9,11,15H,1,5-8H2,(H,16,18).
What are the key properties of 5-methylidene-1-piperidin-4-yl-3H-cyclohepta[d]imidazol-2-one?
5-methylidene-1-piperidin-4-yl-3H-cyclohepta[d]imidazol-2-one has a molecular weight of 243.31 g/mol, XLogP of -0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-1-piperidin-4-yl-3H-cyclohepta[d]imidazol-2-one is sourced from PubChem (CID 89199682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).