N-[[(3S,4R)-3-(dimethylamino)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide

C17H31N5O2 — CID 91921000

IUPACN-[[(3S,4R)-3-(dimethylamino)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1CCN(Cc2cc(C)nn2C)C[C@H]1N(C)C
InChIInChI=1S/C17H31N5O2/c1-13-8-15(21(4)19-13)10-22-7-6-14(16(11-22)20(2)3)9-18-17(23)12-24-5/h8,14,16H,6-7,9-12H2,1-5H3,(H,18,23)/t14-,16-/m1/s1
InChIKeyHYJFHDVOVIIFIR-GDBMZVCRSA-N
MW337.47 g/mol
LogP0.24
Rot. Bonds7

About N-[[(3S,4R)-3-(dimethylamino)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide

N-[[(3S,4R)-3-(dimethylamino)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide (PubChem CID 91921000) has the molecular formula C17H31N5O2 and a molecular weight of 337.47 g/mol. Its IUPAC name is N-[[(3S,4R)-3-(dimethylamino)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(3S,4R)-3-(dimethylamino)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide
PubChem CID91921000
Molecular FormulaC17H31N5O2
Molecular Weight337.47 g/mol
Exact Mass337.25
IUPAC NameN-[[(3S,4R)-3-(dimethylamino)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1CCN(Cc2cc(C)nn2C)C[C@H]1N(C)C
InChIInChI=1S/C17H31N5O2/c1-13-8-15(21(4)19-13)10-22-7-6-14(16(11-22)20(2)3)9-18-17(23)12-24-5/h8,14,16H,6-7,9-12H2,1-5H3,(H,18,23)/t14-,16-/m1/s1
InChIKeyHYJFHDVOVIIFIR-GDBMZVCRSA-N
XLogP0.24
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-3-(dimethylamino)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(3S,4R)-3-(dimethylamino)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide (CID 91921000) is N-[[(3S,4R)-3-(dimethylamino)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(3S,4R)-3-(dimethylamino)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(3S,4R)-3-(dimethylamino)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1CCN(Cc2cc(C)nn2C)C[C@H]1N(C)C.
What is the InChIKey of N-[[(3S,4R)-3-(dimethylamino)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide?
The InChIKey is HYJFHDVOVIIFIR-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H31N5O2/c1-13-8-15(21(4)19-13)10-22-7-6-14(16(11-22)20(2)3)9-18-17(23)12-24-5/h8,14,16H,6-7,9-12H2,1-5H3,(H,18,23)/t14-,16-/m1/s1.
What are the key properties of N-[[(3S,4R)-3-(dimethylamino)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide?
N-[[(3S,4R)-3-(dimethylamino)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide has a molecular weight of 337.47 g/mol, XLogP of 0.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-3-(dimethylamino)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 91921000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).