N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide

C22H31N3O2 — CID 95895911

IUPACN-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide
SMILESCCN(C(=O)c1ccc(Cn2nc(C)cc2C)cc1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C22H31N3O2/c1-6-24(20-11-12-27-22(4,5)14-20)21(26)19-9-7-18(8-10-19)15-25-17(3)13-16(2)23-25/h7-10,13,20H,6,11-12,14-15H2,1-5H3/t20-/m0/s1
InChIKeyAJNLJHLNPMLVCL-FQEVSTJZSA-N
MW369.51 g/mol
LogP3.97
Rot. Bonds5

About N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide

N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide (PubChem CID 95895911) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide.

Molecular Properties

Compound NameN-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide
PubChem CID95895911
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC NameN-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide
SMILESCCN(C(=O)c1ccc(Cn2nc(C)cc2C)cc1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C22H31N3O2/c1-6-24(20-11-12-27-22(4,5)14-20)21(26)19-9-7-18(8-10-19)15-25-17(3)13-16(2)23-25/h7-10,13,20H,6,11-12,14-15H2,1-5H3/t20-/m0/s1
InChIKeyAJNLJHLNPMLVCL-FQEVSTJZSA-N
XLogP3.97
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-dimethyloxan-4-yl)-N-ethyl-4-(propylsulfamoyl)benzamide
CID 135119424
N-(2,2-dimethyloxan-4-yl)-N-ethyl-1H-indole-5-carboxamide
CID 126810790
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide
CID 95283465
N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-propylpyridine-4-carboxamide
CID 95128544
N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 136696811
2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide
CID 97149283
N-(2,2-dimethyloxan-4-yl)-N-ethyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 70725369
3-cyclopropyl-N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-oxo-1H-benzimidazole-5-carboxamide
CID 154742386
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19449970
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 131892543
N-(1-aminopropan-2-yl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide;hydrochloride
CID 119581708
2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid
CID 119200513

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide?
The IUPAC name of N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide (CID 95895911) is N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide.
What is the SMILES notation for N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide?
The canonical SMILES for N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide is CCN(C(=O)c1ccc(Cn2nc(C)cc2C)cc1)[C@H]1CCOC(C)(C)C1.
What is the InChIKey of N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide?
The InChIKey is AJNLJHLNPMLVCL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-6-24(20-11-12-27-22(4,5)14-20)21(26)19-9-7-18(8-10-19)15-25-17(3)13-16(2)23-25/h7-10,13,20H,6,11-12,14-15H2,1-5H3/t20-/m0/s1.
What are the key properties of N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide?
N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide has a molecular weight of 369.51 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide is sourced from PubChem (CID 95895911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).