N-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]acetamide

C21H30N4O3 — CID 155991909

IUPACN-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]acetamide
SMILESCCn1cc(NC(=O)CN2CCCC(O)(COc3ccccc3)CC2)c(C)n1
InChIInChI=1S/C21H30N4O3/c1-3-25-14-19(17(2)23-25)22-20(26)15-24-12-7-10-21(27,11-13-24)16-28-18-8-5-4-6-9-18/h4-6,8-9,14,27H,3,7,10-13,15-16H2,1-2H3,(H,22,26)
InChIKeyLJSSEVWHXUDELY-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.45
Rot. Bonds7

About N-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]acetamide

N-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]acetamide (PubChem CID 155991909) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]acetamide
PubChem CID155991909
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]acetamide
SMILESCCn1cc(NC(=O)CN2CCCC(O)(COc3ccccc3)CC2)c(C)n1
InChIInChI=1S/C21H30N4O3/c1-3-25-14-19(17(2)23-25)22-20(26)15-24-12-7-10-21(27,11-13-24)16-28-18-8-5-4-6-9-18/h4-6,8-9,14,27H,3,7,10-13,15-16H2,1-2H3,(H,22,26)
InChIKeyLJSSEVWHXUDELY-UHFFFAOYSA-N
XLogP2.45
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide
CID 155991971
2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 155991910
2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 155991921
2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-N-(2-phenylethyl)acetamide
CID 155991932
(1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155990844
2-[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-N-pyridin-2-ylacetamide
CID 132770127
2-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 155991207
(1-ethyl-3-methylpyrazol-4-yl)-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]methanone
CID 155990942
2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide
CID 46980656
N-(5-fluoro-2-methylphenyl)-2-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 155991884
N-(1-ethyl-3-methylpyrazol-4-yl)-2-[(1R)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92626491
N-(1-ethyl-3-methylpyrazol-4-yl)-2-[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 46976978

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]acetamide?
The IUPAC name of N-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]acetamide (CID 155991909) is N-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]acetamide.
What is the SMILES notation for N-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]acetamide?
The canonical SMILES for N-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]acetamide is CCn1cc(NC(=O)CN2CCCC(O)(COc3ccccc3)CC2)c(C)n1.
What is the InChIKey of N-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]acetamide?
The InChIKey is LJSSEVWHXUDELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-3-25-14-19(17(2)23-25)22-20(26)15-24-12-7-10-21(27,11-13-24)16-28-18-8-5-4-6-9-18/h4-6,8-9,14,27H,3,7,10-13,15-16H2,1-2H3,(H,22,26).
What are the key properties of N-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]acetamide?
N-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]acetamide has a molecular weight of 386.50 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]acetamide is sourced from PubChem (CID 155991909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).