1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone

C19H30BrN3O2 — CID 144575524

IUPAC1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone
SMILESCCC(NC1CCCCC1)C(CNc1ncc(Br)cc1C(C)=O)OC
InChIInChI=1S/C19H30BrN3O2/c1-4-17(23-15-8-6-5-7-9-15)18(25-3)12-22-19-16(13(2)24)10-14(20)11-21-19/h10-11,15,17-18,23H,4-9,12H2,1-3H3,(H,21,22)
InChIKeyISEBCYYWLDVEKO-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.17
Rot. Bonds9

About 1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone

1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone (PubChem CID 144575524) has the molecular formula C19H30BrN3O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone
PubChem CID144575524
Molecular FormulaC19H30BrN3O2
Molecular Weight412.37 g/mol
Exact Mass411.15
IUPAC Name1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone
SMILESCCC(NC1CCCCC1)C(CNc1ncc(Br)cc1C(C)=O)OC
InChIInChI=1S/C19H30BrN3O2/c1-4-17(23-15-8-6-5-7-9-15)18(25-3)12-22-19-16(13(2)24)10-14(20)11-21-19/h10-11,15,17-18,23H,4-9,12H2,1-3H3,(H,21,22)
InChIKeyISEBCYYWLDVEKO-UHFFFAOYSA-N
XLogP4.17
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone (CID 144575524) is 1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone is CCC(NC1CCCCC1)C(CNc1ncc(Br)cc1C(C)=O)OC.
What is the InChIKey of 1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone?
The InChIKey is ISEBCYYWLDVEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN3O2/c1-4-17(23-15-8-6-5-7-9-15)18(25-3)12-22-19-16(13(2)24)10-14(20)11-21-19/h10-11,15,17-18,23H,4-9,12H2,1-3H3,(H,21,22).
What are the key properties of 1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone?
1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone has a molecular weight of 412.37 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone is sourced from PubChem (CID 144575524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).