1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide

C22H30N4O3 — CID 24791711

IUPAC1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)NCc3cnn(C(C)C)c3)CCC2=O)cc1
InChIInChI=1S/C22H30N4O3/c1-16(2)26-14-18(13-24-26)12-23-22(28)19-6-9-21(27)25(15-19)11-10-17-4-7-20(29-3)8-5-17/h4-5,7-8,13-14,16,19H,6,9-12,15H2,1-3H3,(H,23,28)
InChIKeyPJSRRTMAHRZVQE-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.57
Rot. Bonds8

About 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide

1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide (PubChem CID 24791711) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide
PubChem CID24791711
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)NCc3cnn(C(C)C)c3)CCC2=O)cc1
InChIInChI=1S/C22H30N4O3/c1-16(2)26-14-18(13-24-26)12-23-22(28)19-6-9-21(27)25(15-19)11-10-17-4-7-20(29-3)8-5-17/h4-5,7-8,13-14,16,19H,6,9-12,15H2,1-3H3,(H,23,28)
InChIKeyPJSRRTMAHRZVQE-UHFFFAOYSA-N
XLogP2.57
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide (CID 24791711) is 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide is COc1ccc(CCN2CC(C(=O)NCc3cnn(C(C)C)c3)CCC2=O)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide?
The InChIKey is PJSRRTMAHRZVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-16(2)26-14-18(13-24-26)12-23-22(28)19-6-9-21(27)25(15-19)11-10-17-4-7-20(29-3)8-5-17/h4-5,7-8,13-14,16,19H,6,9-12,15H2,1-3H3,(H,23,28).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide?
1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 24791711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).