2-[(4S)-2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide

C22H31N3O2 — CID 125175710

IUPAC2-[(4S)-2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
SMILESCc1ccccc1[C@@]1(CC(=O)NCCc2cnn(C)c2)CCOC(C)(C)C1
InChIInChI=1S/C22H31N3O2/c1-17-7-5-6-8-19(17)22(10-12-27-21(2,3)16-22)13-20(26)23-11-9-18-14-24-25(4)15-18/h5-8,14-15H,9-13,16H2,1-4H3,(H,23,26)/t22-/m1/s1
InChIKeyLKWVMRYMLQVJKE-JOCHJYFZSA-N
MW369.51 g/mol
LogP3.30
Rot. Bonds6

About 2-[(4S)-2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide

2-[(4S)-2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide (PubChem CID 125175710) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
PubChem CID125175710
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name2-[(4S)-2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
SMILESCc1ccccc1[C@@]1(CC(=O)NCCc2cnn(C)c2)CCOC(C)(C)C1
InChIInChI=1S/C22H31N3O2/c1-17-7-5-6-8-19(17)22(10-12-27-21(2,3)16-22)13-20(26)23-11-9-18-14-24-25(4)15-18/h5-8,14-15H,9-13,16H2,1-4H3,(H,23,26)/t22-/m1/s1
InChIKeyLKWVMRYMLQVJKE-JOCHJYFZSA-N
XLogP3.30
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-[(4S)-2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide (CID 125175710) is 2-[(4S)-2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide is Cc1ccccc1[C@@]1(CC(=O)NCCc2cnn(C)c2)CCOC(C)(C)C1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
The InChIKey is LKWVMRYMLQVJKE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-17-7-5-6-8-19(17)22(10-12-27-21(2,3)16-22)13-20(26)23-11-9-18-14-24-25(4)15-18/h5-8,14-15H,9-13,16H2,1-4H3,(H,23,26)/t22-/m1/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
2-[(4S)-2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide has a molecular weight of 369.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 125175710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).