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

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

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Related Compounds

5-[(5-bromo-3-methanimidoyl-2-pyridinyl)amino]-3-(cyclohexylamino)-2-methylpentan-1-ol
CID 144575610
1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone
CID 144575524
methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate
CID 144576044
methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate
CID 139324896
N-(1-aminoethylidene)-5-bromo-2-[3-(cyclohexylamino)pentylamino]pyridine-3-carboxamide
CID 139324712
5-bromo-N-cycloheptyl-2-(propylamino)pyridine-3-carboxamide
CID 63501657
methyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate
CID 139324449
methyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate
CID 139324379
5-bromo-2-(3-hydroxybutylamino)pyridine-3-carboxylic acid
CID 64912935
5-bromo-N-cyclobutyl-2-(propylamino)pyridine-3-carboxamide
CID 62414263
5-bromo-2-(4-methylpentylamino)pyridine-3-carboxylic acid
CID 63537700
5-bromo-N-(1-cyclohexylethyl)-2-hydrazinylpyridine-3-carboxamide
CID 62406728

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).