N-[[4-[4-(4-butan-2-ylpyrazol-1-yl)piperidin-1-yl]cyclohexyl]methyl]propan-2-amine;ethane

C26H52N4 — CID 155739750

IUPACN-[[4-[4-(4-butan-2-ylpyrazol-1-yl)piperidin-1-yl]cyclohexyl]methyl]propan-2-amine;ethane
SMILESCC.CC.CCC(C)c1cnn(C2CCN(C3CCC(CNC(C)C)CC3)CC2)c1
InChIInChI=1S/C22H40N4.2C2H6/c1-5-18(4)20-15-24-26(16-20)22-10-12-25(13-11-22)21-8-6-19(7-9-21)14-23-17(2)3;2*1-2/h15-19,21-23H,5-14H2,1-4H3;2*1-2H3
InChIKeyZJTBBVCVGGPELM-UHFFFAOYSA-N
MW420.73 g/mol
LogP6.64
Rot. Bonds7

About N-[[4-[4-(4-butan-2-ylpyrazol-1-yl)piperidin-1-yl]cyclohexyl]methyl]propan-2-amine;ethane

N-[[4-[4-(4-butan-2-ylpyrazol-1-yl)piperidin-1-yl]cyclohexyl]methyl]propan-2-amine;ethane (PubChem CID 155739750) has the molecular formula C26H52N4 and a molecular weight of 420.73 g/mol. Its IUPAC name is N-[[4-[4-(4-butan-2-ylpyrazol-1-yl)piperidin-1-yl]cyclohexyl]methyl]propan-2-amine;ethane.

Molecular Properties

Compound NameN-[[4-[4-(4-butan-2-ylpyrazol-1-yl)piperidin-1-yl]cyclohexyl]methyl]propan-2-amine;ethane
PubChem CID155739750
Molecular FormulaC26H52N4
Molecular Weight420.73 g/mol
Exact Mass420.42
IUPAC NameN-[[4-[4-(4-butan-2-ylpyrazol-1-yl)piperidin-1-yl]cyclohexyl]methyl]propan-2-amine;ethane
SMILESCC.CC.CCC(C)c1cnn(C2CCN(C3CCC(CNC(C)C)CC3)CC2)c1
InChIInChI=1S/C22H40N4.2C2H6/c1-5-18(4)20-15-24-26(16-20)22-10-12-25(13-11-22)21-8-6-19(7-9-21)14-23-17(2)3;2*1-2/h15-19,21-23H,5-14H2,1-4H3;2*1-2H3
InChIKeyZJTBBVCVGGPELM-UHFFFAOYSA-N
XLogP6.64
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.73
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(4-butan-2-ylpyrazol-1-yl)piperidin-1-yl]cyclohexyl]methyl]propan-2-amine;ethane?
The IUPAC name of N-[[4-[4-(4-butan-2-ylpyrazol-1-yl)piperidin-1-yl]cyclohexyl]methyl]propan-2-amine;ethane (CID 155739750) is N-[[4-[4-(4-butan-2-ylpyrazol-1-yl)piperidin-1-yl]cyclohexyl]methyl]propan-2-amine;ethane.
What is the SMILES notation for N-[[4-[4-(4-butan-2-ylpyrazol-1-yl)piperidin-1-yl]cyclohexyl]methyl]propan-2-amine;ethane?
The canonical SMILES for N-[[4-[4-(4-butan-2-ylpyrazol-1-yl)piperidin-1-yl]cyclohexyl]methyl]propan-2-amine;ethane is CC.CC.CCC(C)c1cnn(C2CCN(C3CCC(CNC(C)C)CC3)CC2)c1.
What is the InChIKey of N-[[4-[4-(4-butan-2-ylpyrazol-1-yl)piperidin-1-yl]cyclohexyl]methyl]propan-2-amine;ethane?
The InChIKey is ZJTBBVCVGGPELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4.2C2H6/c1-5-18(4)20-15-24-26(16-20)22-10-12-25(13-11-22)21-8-6-19(7-9-21)14-23-17(2)3;2*1-2/h15-19,21-23H,5-14H2,1-4H3;2*1-2H3.
What are the key properties of N-[[4-[4-(4-butan-2-ylpyrazol-1-yl)piperidin-1-yl]cyclohexyl]methyl]propan-2-amine;ethane?
N-[[4-[4-(4-butan-2-ylpyrazol-1-yl)piperidin-1-yl]cyclohexyl]methyl]propan-2-amine;ethane has a molecular weight of 420.73 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(4-butan-2-ylpyrazol-1-yl)piperidin-1-yl]cyclohexyl]methyl]propan-2-amine;ethane is sourced from PubChem (CID 155739750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).