N-cyclooctyl-N'-[(1-ethylimidazol-2-yl)methyl]-N'-methylbutanediamide

C19H32N4O2 — CID 91774284

IUPACN-cyclooctyl-N'-[(1-ethylimidazol-2-yl)methyl]-N'-methylbutanediamide
SMILESCCn1ccnc1CN(C)C(=O)CCC(=O)NC1CCCCCCC1
InChIInChI=1S/C19H32N4O2/c1-3-23-14-13-20-17(23)15-22(2)19(25)12-11-18(24)21-16-9-7-5-4-6-8-10-16/h13-14,16H,3-12,15H2,1-2H3,(H,21,24)
InChIKeyPKOMEDLULFSBGT-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.87
Rot. Bonds7

About N-cyclooctyl-N'-[(1-ethylimidazol-2-yl)methyl]-N'-methylbutanediamide

N-cyclooctyl-N'-[(1-ethylimidazol-2-yl)methyl]-N'-methylbutanediamide (PubChem CID 91774284) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is N-cyclooctyl-N'-[(1-ethylimidazol-2-yl)methyl]-N'-methylbutanediamide.

Molecular Properties

Compound NameN-cyclooctyl-N'-[(1-ethylimidazol-2-yl)methyl]-N'-methylbutanediamide
PubChem CID91774284
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC NameN-cyclooctyl-N'-[(1-ethylimidazol-2-yl)methyl]-N'-methylbutanediamide
SMILESCCn1ccnc1CN(C)C(=O)CCC(=O)NC1CCCCCCC1
InChIInChI=1S/C19H32N4O2/c1-3-23-14-13-20-17(23)15-22(2)19(25)12-11-18(24)21-16-9-7-5-4-6-8-10-16/h13-14,16H,3-12,15H2,1-2H3,(H,21,24)
InChIKeyPKOMEDLULFSBGT-UHFFFAOYSA-N
XLogP2.87
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-N'-[(1-ethylimidazol-2-yl)methyl]-N'-methylbutanediamide?
The IUPAC name of N-cyclooctyl-N'-[(1-ethylimidazol-2-yl)methyl]-N'-methylbutanediamide (CID 91774284) is N-cyclooctyl-N'-[(1-ethylimidazol-2-yl)methyl]-N'-methylbutanediamide.
What is the SMILES notation for N-cyclooctyl-N'-[(1-ethylimidazol-2-yl)methyl]-N'-methylbutanediamide?
The canonical SMILES for N-cyclooctyl-N'-[(1-ethylimidazol-2-yl)methyl]-N'-methylbutanediamide is CCn1ccnc1CN(C)C(=O)CCC(=O)NC1CCCCCCC1.
What is the InChIKey of N-cyclooctyl-N'-[(1-ethylimidazol-2-yl)methyl]-N'-methylbutanediamide?
The InChIKey is PKOMEDLULFSBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-3-23-14-13-20-17(23)15-22(2)19(25)12-11-18(24)21-16-9-7-5-4-6-8-10-16/h13-14,16H,3-12,15H2,1-2H3,(H,21,24).
What are the key properties of N-cyclooctyl-N'-[(1-ethylimidazol-2-yl)methyl]-N'-methylbutanediamide?
N-cyclooctyl-N'-[(1-ethylimidazol-2-yl)methyl]-N'-methylbutanediamide has a molecular weight of 348.49 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-N'-[(1-ethylimidazol-2-yl)methyl]-N'-methylbutanediamide is sourced from PubChem (CID 91774284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).