ethane;formamide;1-[[3-(4-methylimidazol-1-yl)-5-pyridin-2-ylphenyl]methyl]piperidin-3-amine

C26H40N6O — CID 164543339

IUPACethane;formamide;1-[[3-(4-methylimidazol-1-yl)-5-pyridin-2-ylphenyl]methyl]piperidin-3-amine
SMILESCC.CC.Cc1cn(-c2cc(CN3CCCC(N)C3)cc(-c3ccccn3)c2)cn1.NC=O
InChIInChI=1S/C21H25N5.2C2H6.CH3NO/c1-16-12-26(15-24-16)20-10-17(13-25-8-4-5-19(22)14-25)9-18(11-20)21-6-2-3-7-23-21;2*1-2;2-1-3/h2-3,6-7,9-12,15,19H,4-5,8,13-14,22H2,1H3;2*1-2H3;1H,(H2,2,3)
InChIKeyIPODFWZCFBLOIM-UHFFFAOYSA-N
MW452.65 g/mol
LogP4.32
Rot. Bonds4

About ethane;formamide;1-[[3-(4-methylimidazol-1-yl)-5-pyridin-2-ylphenyl]methyl]piperidin-3-amine

ethane;formamide;1-[[3-(4-methylimidazol-1-yl)-5-pyridin-2-ylphenyl]methyl]piperidin-3-amine (PubChem CID 164543339) has the molecular formula C26H40N6O and a molecular weight of 452.65 g/mol. Its IUPAC name is ethane;formamide;1-[[3-(4-methylimidazol-1-yl)-5-pyridin-2-ylphenyl]methyl]piperidin-3-amine.

Molecular Properties

Compound Nameethane;formamide;1-[[3-(4-methylimidazol-1-yl)-5-pyridin-2-ylphenyl]methyl]piperidin-3-amine
PubChem CID164543339
Molecular FormulaC26H40N6O
Molecular Weight452.65 g/mol
Exact Mass452.33
IUPAC Nameethane;formamide;1-[[3-(4-methylimidazol-1-yl)-5-pyridin-2-ylphenyl]methyl]piperidin-3-amine
SMILESCC.CC.Cc1cn(-c2cc(CN3CCCC(N)C3)cc(-c3ccccn3)c2)cn1.NC=O
InChIInChI=1S/C21H25N5.2C2H6.CH3NO/c1-16-12-26(15-24-16)20-10-17(13-25-8-4-5-19(22)14-25)9-18(11-20)21-6-2-3-7-23-21;2*1-2;2-1-3/h2-3,6-7,9-12,15,19H,4-5,8,13-14,22H2,1H3;2*1-2H3;1H,(H2,2,3)
InChIKeyIPODFWZCFBLOIM-UHFFFAOYSA-N
XLogP4.32
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.65
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;formamide;1-[[3-(4-methylimidazol-1-yl)-5-pyridin-2-ylphenyl]methyl]piperidin-3-amine?
The IUPAC name of ethane;formamide;1-[[3-(4-methylimidazol-1-yl)-5-pyridin-2-ylphenyl]methyl]piperidin-3-amine (CID 164543339) is ethane;formamide;1-[[3-(4-methylimidazol-1-yl)-5-pyridin-2-ylphenyl]methyl]piperidin-3-amine.
What is the SMILES notation for ethane;formamide;1-[[3-(4-methylimidazol-1-yl)-5-pyridin-2-ylphenyl]methyl]piperidin-3-amine?
The canonical SMILES for ethane;formamide;1-[[3-(4-methylimidazol-1-yl)-5-pyridin-2-ylphenyl]methyl]piperidin-3-amine is CC.CC.Cc1cn(-c2cc(CN3CCCC(N)C3)cc(-c3ccccn3)c2)cn1.NC=O.
What is the InChIKey of ethane;formamide;1-[[3-(4-methylimidazol-1-yl)-5-pyridin-2-ylphenyl]methyl]piperidin-3-amine?
The InChIKey is IPODFWZCFBLOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5.2C2H6.CH3NO/c1-16-12-26(15-24-16)20-10-17(13-25-8-4-5-19(22)14-25)9-18(11-20)21-6-2-3-7-23-21;2*1-2;2-1-3/h2-3,6-7,9-12,15,19H,4-5,8,13-14,22H2,1H3;2*1-2H3;1H,(H2,2,3).
What are the key properties of ethane;formamide;1-[[3-(4-methylimidazol-1-yl)-5-pyridin-2-ylphenyl]methyl]piperidin-3-amine?
ethane;formamide;1-[[3-(4-methylimidazol-1-yl)-5-pyridin-2-ylphenyl]methyl]piperidin-3-amine has a molecular weight of 452.65 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formamide;1-[[3-(4-methylimidazol-1-yl)-5-pyridin-2-ylphenyl]methyl]piperidin-3-amine is sourced from PubChem (CID 164543339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).