2-methyl-1-[(3R)-3-(2-piperazin-1-ylphenoxy)piperidin-1-yl]propan-1-one

C19H29N3O2 — CID 58817400

IUPAC2-methyl-1-[(3R)-3-(2-piperazin-1-ylphenoxy)piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC[C@@H](Oc2ccccc2N2CCNCC2)C1
InChIInChI=1S/C19H29N3O2/c1-15(2)19(23)22-11-5-6-16(14-22)24-18-8-4-3-7-17(18)21-12-9-20-10-13-21/h3-4,7-8,15-16,20H,5-6,9-14H2,1-2H3/t16-/m1/s1
InChIKeySUHXLNYNSUIWMC-MRXNPFEDSA-N
MW331.46 g/mol
LogP2.12
Rot. Bonds4

About 2-methyl-1-[(3R)-3-(2-piperazin-1-ylphenoxy)piperidin-1-yl]propan-1-one

2-methyl-1-[(3R)-3-(2-piperazin-1-ylphenoxy)piperidin-1-yl]propan-1-one (PubChem CID 58817400) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-methyl-1-[(3R)-3-(2-piperazin-1-ylphenoxy)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(3R)-3-(2-piperazin-1-ylphenoxy)piperidin-1-yl]propan-1-one
PubChem CID58817400
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name2-methyl-1-[(3R)-3-(2-piperazin-1-ylphenoxy)piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC[C@@H](Oc2ccccc2N2CCNCC2)C1
InChIInChI=1S/C19H29N3O2/c1-15(2)19(23)22-11-5-6-16(14-22)24-18-8-4-3-7-17(18)21-12-9-20-10-13-21/h3-4,7-8,15-16,20H,5-6,9-14H2,1-2H3/t16-/m1/s1
InChIKeySUHXLNYNSUIWMC-MRXNPFEDSA-N
XLogP2.12
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3R)-3-(2-piperazin-1-ylphenoxy)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(3R)-3-(2-piperazin-1-ylphenoxy)piperidin-1-yl]propan-1-one (CID 58817400) is 2-methyl-1-[(3R)-3-(2-piperazin-1-ylphenoxy)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(3R)-3-(2-piperazin-1-ylphenoxy)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(3R)-3-(2-piperazin-1-ylphenoxy)piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC[C@@H](Oc2ccccc2N2CCNCC2)C1.
What is the InChIKey of 2-methyl-1-[(3R)-3-(2-piperazin-1-ylphenoxy)piperidin-1-yl]propan-1-one?
The InChIKey is SUHXLNYNSUIWMC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-15(2)19(23)22-11-5-6-16(14-22)24-18-8-4-3-7-17(18)21-12-9-20-10-13-21/h3-4,7-8,15-16,20H,5-6,9-14H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-methyl-1-[(3R)-3-(2-piperazin-1-ylphenoxy)piperidin-1-yl]propan-1-one?
2-methyl-1-[(3R)-3-(2-piperazin-1-ylphenoxy)piperidin-1-yl]propan-1-one has a molecular weight of 331.46 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3R)-3-(2-piperazin-1-ylphenoxy)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58817400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).