(2S)-2-(3,4-dimethylphenoxy)-N-methyl-N-[(1-methyl-3-piperidin-4-ylpyrazol-5-yl)methyl]propanamide

C22H32N4O2 — CID 92624497

IUPAC(2S)-2-(3,4-dimethylphenoxy)-N-methyl-N-[(1-methyl-3-piperidin-4-ylpyrazol-5-yl)methyl]propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)N(C)Cc2cc(C3CCNCC3)nn2C)cc1C
InChIInChI=1S/C22H32N4O2/c1-15-6-7-20(12-16(15)2)28-17(3)22(27)25(4)14-19-13-21(24-26(19)5)18-8-10-23-11-9-18/h6-7,12-13,17-18,23H,8-11,14H2,1-5H3/t17-/m0/s1
InChIKeyGDTVRJWVDSWKKC-KRWDZBQOSA-N
MW384.52 g/mol
LogP2.93
Rot. Bonds6

About (2S)-2-(3,4-dimethylphenoxy)-N-methyl-N-[(1-methyl-3-piperidin-4-ylpyrazol-5-yl)methyl]propanamide

(2S)-2-(3,4-dimethylphenoxy)-N-methyl-N-[(1-methyl-3-piperidin-4-ylpyrazol-5-yl)methyl]propanamide (PubChem CID 92624497) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethylphenoxy)-N-methyl-N-[(1-methyl-3-piperidin-4-ylpyrazol-5-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethylphenoxy)-N-methyl-N-[(1-methyl-3-piperidin-4-ylpyrazol-5-yl)methyl]propanamide
PubChem CID92624497
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name(2S)-2-(3,4-dimethylphenoxy)-N-methyl-N-[(1-methyl-3-piperidin-4-ylpyrazol-5-yl)methyl]propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)N(C)Cc2cc(C3CCNCC3)nn2C)cc1C
InChIInChI=1S/C22H32N4O2/c1-15-6-7-20(12-16(15)2)28-17(3)22(27)25(4)14-19-13-21(24-26(19)5)18-8-10-23-11-9-18/h6-7,12-13,17-18,23H,8-11,14H2,1-5H3/t17-/m0/s1
InChIKeyGDTVRJWVDSWKKC-KRWDZBQOSA-N
XLogP2.93
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-N-methyl-N-[(1-methyl-3-piperidin-4-ylpyrazol-5-yl)methyl]propanamide?
The IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-N-methyl-N-[(1-methyl-3-piperidin-4-ylpyrazol-5-yl)methyl]propanamide (CID 92624497) is (2S)-2-(3,4-dimethylphenoxy)-N-methyl-N-[(1-methyl-3-piperidin-4-ylpyrazol-5-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethylphenoxy)-N-methyl-N-[(1-methyl-3-piperidin-4-ylpyrazol-5-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethylphenoxy)-N-methyl-N-[(1-methyl-3-piperidin-4-ylpyrazol-5-yl)methyl]propanamide is Cc1ccc(O[C@@H](C)C(=O)N(C)Cc2cc(C3CCNCC3)nn2C)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethylphenoxy)-N-methyl-N-[(1-methyl-3-piperidin-4-ylpyrazol-5-yl)methyl]propanamide?
The InChIKey is GDTVRJWVDSWKKC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-15-6-7-20(12-16(15)2)28-17(3)22(27)25(4)14-19-13-21(24-26(19)5)18-8-10-23-11-9-18/h6-7,12-13,17-18,23H,8-11,14H2,1-5H3/t17-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethylphenoxy)-N-methyl-N-[(1-methyl-3-piperidin-4-ylpyrazol-5-yl)methyl]propanamide?
(2S)-2-(3,4-dimethylphenoxy)-N-methyl-N-[(1-methyl-3-piperidin-4-ylpyrazol-5-yl)methyl]propanamide has a molecular weight of 384.52 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethylphenoxy)-N-methyl-N-[(1-methyl-3-piperidin-4-ylpyrazol-5-yl)methyl]propanamide is sourced from PubChem (CID 92624497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).