1-[(4-methylpiperidin-1-yl)amino]-4-[3-(1-methylpyrazol-4-yl)phenoxy]butan-2-one

C20H28N4O2 — CID 91386780

IUPAC1-[(4-methylpiperidin-1-yl)amino]-4-[3-(1-methylpyrazol-4-yl)phenoxy]butan-2-one
SMILESCC1CCN(NCC(=O)CCOc2cccc(-c3cnn(C)c3)c2)CC1
InChIInChI=1S/C20H28N4O2/c1-16-6-9-24(10-7-16)22-14-19(25)8-11-26-20-5-3-4-17(12-20)18-13-21-23(2)15-18/h3-5,12-13,15-16,22H,6-11,14H2,1-2H3
InChIKeyFXTYALUSAKYQPW-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.66
Rot. Bonds8

About 1-[(4-methylpiperidin-1-yl)amino]-4-[3-(1-methylpyrazol-4-yl)phenoxy]butan-2-one

1-[(4-methylpiperidin-1-yl)amino]-4-[3-(1-methylpyrazol-4-yl)phenoxy]butan-2-one (PubChem CID 91386780) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(4-methylpiperidin-1-yl)amino]-4-[3-(1-methylpyrazol-4-yl)phenoxy]butan-2-one.

Molecular Properties

Compound Name1-[(4-methylpiperidin-1-yl)amino]-4-[3-(1-methylpyrazol-4-yl)phenoxy]butan-2-one
PubChem CID91386780
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-[(4-methylpiperidin-1-yl)amino]-4-[3-(1-methylpyrazol-4-yl)phenoxy]butan-2-one
SMILESCC1CCN(NCC(=O)CCOc2cccc(-c3cnn(C)c3)c2)CC1
InChIInChI=1S/C20H28N4O2/c1-16-6-9-24(10-7-16)22-14-19(25)8-11-26-20-5-3-4-17(12-20)18-13-21-23(2)15-18/h3-5,12-13,15-16,22H,6-11,14H2,1-2H3
InChIKeyFXTYALUSAKYQPW-UHFFFAOYSA-N
XLogP2.66
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylpiperidin-1-yl)amino]-4-[3-(1-methylpyrazol-4-yl)phenoxy]butan-2-one?
The IUPAC name of 1-[(4-methylpiperidin-1-yl)amino]-4-[3-(1-methylpyrazol-4-yl)phenoxy]butan-2-one (CID 91386780) is 1-[(4-methylpiperidin-1-yl)amino]-4-[3-(1-methylpyrazol-4-yl)phenoxy]butan-2-one.
What is the SMILES notation for 1-[(4-methylpiperidin-1-yl)amino]-4-[3-(1-methylpyrazol-4-yl)phenoxy]butan-2-one?
The canonical SMILES for 1-[(4-methylpiperidin-1-yl)amino]-4-[3-(1-methylpyrazol-4-yl)phenoxy]butan-2-one is CC1CCN(NCC(=O)CCOc2cccc(-c3cnn(C)c3)c2)CC1.
What is the InChIKey of 1-[(4-methylpiperidin-1-yl)amino]-4-[3-(1-methylpyrazol-4-yl)phenoxy]butan-2-one?
The InChIKey is FXTYALUSAKYQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-16-6-9-24(10-7-16)22-14-19(25)8-11-26-20-5-3-4-17(12-20)18-13-21-23(2)15-18/h3-5,12-13,15-16,22H,6-11,14H2,1-2H3.
What are the key properties of 1-[(4-methylpiperidin-1-yl)amino]-4-[3-(1-methylpyrazol-4-yl)phenoxy]butan-2-one?
1-[(4-methylpiperidin-1-yl)amino]-4-[3-(1-methylpyrazol-4-yl)phenoxy]butan-2-one has a molecular weight of 356.47 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylpiperidin-1-yl)amino]-4-[3-(1-methylpyrazol-4-yl)phenoxy]butan-2-one is sourced from PubChem (CID 91386780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).