1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone

C19H30BrN3O2 — CID 139324426

IUPAC1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone
SMILESCC(=O)c1cc(Br)cnc1NCCC(NC1CCCCC1)C(C)CO
InChIInChI=1S/C19H30BrN3O2/c1-13(12-24)18(23-16-6-4-3-5-7-16)8-9-21-19-17(14(2)25)10-15(20)11-22-19/h10-11,13,16,18,23-24H,3-9,12H2,1-2H3,(H,21,22)
InChIKeyQOWVDYVYENRFDA-UHFFFAOYSA-N
MW412.37 g/mol
LogP3.77
Rot. Bonds9

About 1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone

1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone (PubChem CID 139324426) has the molecular formula C19H30BrN3O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone
PubChem CID139324426
Molecular FormulaC19H30BrN3O2
Molecular Weight412.37 g/mol
Exact Mass411.15
IUPAC Name1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone
SMILESCC(=O)c1cc(Br)cnc1NCCC(NC1CCCCC1)C(C)CO
InChIInChI=1S/C19H30BrN3O2/c1-13(12-24)18(23-16-6-4-3-5-7-16)8-9-21-19-17(14(2)25)10-15(20)11-22-19/h10-11,13,16,18,23-24H,3-9,12H2,1-2H3,(H,21,22)
InChIKeyQOWVDYVYENRFDA-UHFFFAOYSA-N
XLogP3.77
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone (CID 139324426) is 1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone is CC(=O)c1cc(Br)cnc1NCCC(NC1CCCCC1)C(C)CO.
What is the InChIKey of 1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone?
The InChIKey is QOWVDYVYENRFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN3O2/c1-13(12-24)18(23-16-6-4-3-5-7-16)8-9-21-19-17(14(2)25)10-15(20)11-22-19/h10-11,13,16,18,23-24H,3-9,12H2,1-2H3,(H,21,22).
What are the key properties of 1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone?
1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone has a molecular weight of 412.37 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone is sourced from PubChem (CID 139324426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).