2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclohexyl]acetate

C16H28N2O3 — CID 2421906

IUPAC2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclohexyl]acetate
SMILESC[NH+]1CCCN(C(=O)CC2(CC(=O)[O-])CCCCC2)CC1
InChIInChI=1S/C16H28N2O3/c1-17-8-5-9-18(11-10-17)14(19)12-16(13-15(20)21)6-3-2-4-7-16/h2-13H2,1H3,(H,20,21)
InChIKeyWYEGPKXUIWVQRQ-UHFFFAOYSA-N
MW296.41 g/mol
LogP-0.79
Rot. Bonds4

About 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclohexyl]acetate

2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclohexyl]acetate (PubChem CID 2421906) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclohexyl]acetate.

Molecular Properties

Compound Name2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclohexyl]acetate
PubChem CID2421906
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclohexyl]acetate
SMILESC[NH+]1CCCN(C(=O)CC2(CC(=O)[O-])CCCCC2)CC1
InChIInChI=1S/C16H28N2O3/c1-17-8-5-9-18(11-10-17)14(19)12-16(13-15(20)21)6-3-2-4-7-16/h2-13H2,1H3,(H,20,21)
InChIKeyWYEGPKXUIWVQRQ-UHFFFAOYSA-N
XLogP-0.79
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclohexyl]acetate?
The IUPAC name of 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclohexyl]acetate (CID 2421906) is 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclohexyl]acetate.
What is the SMILES notation for 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclohexyl]acetate?
The canonical SMILES for 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclohexyl]acetate is C[NH+]1CCCN(C(=O)CC2(CC(=O)[O-])CCCCC2)CC1.
What is the InChIKey of 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclohexyl]acetate?
The InChIKey is WYEGPKXUIWVQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-17-8-5-9-18(11-10-17)14(19)12-16(13-15(20)21)6-3-2-4-7-16/h2-13H2,1H3,(H,20,21).
What are the key properties of 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclohexyl]acetate?
2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclohexyl]acetate has a molecular weight of 296.41 g/mol, XLogP of -0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methyl-1,4-diazepan-4-ium-1-yl)-2-oxoethyl]cyclohexyl]acetate is sourced from PubChem (CID 2421906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).