3-[[2-[(cyclohexylamino)methyl]-6-ethyl-4-pyridinyl]sulfanyl]propyl acetate

C19H30N2O2S — CID 143252946

IUPAC3-[[2-[(cyclohexylamino)methyl]-6-ethyl-4-pyridinyl]sulfanyl]propyl acetate
SMILESCCc1cc(SCCCOC(C)=O)cc(CNC2CCCCC2)n1
InChIInChI=1S/C19H30N2O2S/c1-3-16-12-19(24-11-7-10-23-15(2)22)13-18(21-16)14-20-17-8-5-4-6-9-17/h12-13,17,20H,3-11,14H2,1-2H3
InChIKeyHIBKUZCIXDHOIP-UHFFFAOYSA-N
MW350.53 g/mol
LogP4.11
Rot. Bonds9

About 3-[[2-[(cyclohexylamino)methyl]-6-ethyl-4-pyridinyl]sulfanyl]propyl acetate

3-[[2-[(cyclohexylamino)methyl]-6-ethyl-4-pyridinyl]sulfanyl]propyl acetate (PubChem CID 143252946) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 3-[[2-[(cyclohexylamino)methyl]-6-ethyl-4-pyridinyl]sulfanyl]propyl acetate.

Molecular Properties

Compound Name3-[[2-[(cyclohexylamino)methyl]-6-ethyl-4-pyridinyl]sulfanyl]propyl acetate
PubChem CID143252946
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name3-[[2-[(cyclohexylamino)methyl]-6-ethyl-4-pyridinyl]sulfanyl]propyl acetate
SMILESCCc1cc(SCCCOC(C)=O)cc(CNC2CCCCC2)n1
InChIInChI=1S/C19H30N2O2S/c1-3-16-12-19(24-11-7-10-23-15(2)22)13-18(21-16)14-20-17-8-5-4-6-9-17/h12-13,17,20H,3-11,14H2,1-2H3
InChIKeyHIBKUZCIXDHOIP-UHFFFAOYSA-N
XLogP4.11
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(cyclohexylamino)methyl]-6-ethyl-4-pyridinyl]sulfanyl]propyl acetate?
The IUPAC name of 3-[[2-[(cyclohexylamino)methyl]-6-ethyl-4-pyridinyl]sulfanyl]propyl acetate (CID 143252946) is 3-[[2-[(cyclohexylamino)methyl]-6-ethyl-4-pyridinyl]sulfanyl]propyl acetate.
What is the SMILES notation for 3-[[2-[(cyclohexylamino)methyl]-6-ethyl-4-pyridinyl]sulfanyl]propyl acetate?
The canonical SMILES for 3-[[2-[(cyclohexylamino)methyl]-6-ethyl-4-pyridinyl]sulfanyl]propyl acetate is CCc1cc(SCCCOC(C)=O)cc(CNC2CCCCC2)n1.
What is the InChIKey of 3-[[2-[(cyclohexylamino)methyl]-6-ethyl-4-pyridinyl]sulfanyl]propyl acetate?
The InChIKey is HIBKUZCIXDHOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-3-16-12-19(24-11-7-10-23-15(2)22)13-18(21-16)14-20-17-8-5-4-6-9-17/h12-13,17,20H,3-11,14H2,1-2H3.
What are the key properties of 3-[[2-[(cyclohexylamino)methyl]-6-ethyl-4-pyridinyl]sulfanyl]propyl acetate?
3-[[2-[(cyclohexylamino)methyl]-6-ethyl-4-pyridinyl]sulfanyl]propyl acetate has a molecular weight of 350.53 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(cyclohexylamino)methyl]-6-ethyl-4-pyridinyl]sulfanyl]propyl acetate is sourced from PubChem (CID 143252946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).