N-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide

C22H33N3O4 — CID 125021477

IUPACN-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCOc1ccc(C(=O)N2CCC[C@@](O)(CN3CCC(NC(C)=O)CC3)CC2)cc1
InChIInChI=1S/C22H33N3O4/c1-17(26)23-19-8-13-24(14-9-19)16-22(28)10-3-12-25(15-11-22)21(27)18-4-6-20(29-2)7-5-18/h4-7,19,28H,3,8-16H2,1-2H3,(H,23,26)/t22-/m0/s1
InChIKeyYJYFHLHPWJZVNI-QFIPXVFZSA-N
MW403.52 g/mol
LogP1.65
Rot. Bonds5

About N-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide

N-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 125021477) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is N-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
PubChem CID125021477
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC NameN-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCOc1ccc(C(=O)N2CCC[C@@](O)(CN3CCC(NC(C)=O)CC3)CC2)cc1
InChIInChI=1S/C22H33N3O4/c1-17(26)23-19-8-13-24(14-9-19)16-22(28)10-3-12-25(15-11-22)21(27)18-4-6-20(29-2)7-5-18/h4-7,19,28H,3,8-16H2,1-2H3,(H,23,26)/t22-/m0/s1
InChIKeyYJYFHLHPWJZVNI-QFIPXVFZSA-N
XLogP1.65
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[[(4R)-4-hydroxy-1-[4-(methoxymethyl)benzoyl]azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 124998669
N-[1-[[4-hydroxy-1-[2-(4-methoxyphenyl)acetyl]azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110123234
N-[1-[[(4R)-1-[4-(dimethylamino)benzoyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 124969198
N-[1-[[4-hydroxy-1-(6-methylpyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110098129
N-[1-[[4-hydroxy-1-(1-methylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110098133
N-[1-[[(4R)-1-(2,4-dimethylpyrimidine-5-carbonyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 124984919
N-[1-[[(4R)-4-hydroxy-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 124988342
N-[1-[[(4R)-4-hydroxy-1-(2-methyl-1,3-oxazole-4-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 124999654
N-[1-[[(4S)-4-hydroxy-1-(1H-indole-2-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 125008294
N-[1-[[4-hydroxy-1-(1H-imidazole-5-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110112053
N-[1-[[(4S)-4-hydroxy-1-(2-methylpropanoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 125010208
N-[1-[[4-hydroxy-1-(1-propylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110123189

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide (CID 125021477) is N-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide is COc1ccc(C(=O)N2CCC[C@@](O)(CN3CCC(NC(C)=O)CC3)CC2)cc1.
What is the InChIKey of N-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is YJYFHLHPWJZVNI-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-17(26)23-19-8-13-24(14-9-19)16-22(28)10-3-12-25(15-11-22)21(27)18-4-6-20(29-2)7-5-18/h4-7,19,28H,3,8-16H2,1-2H3,(H,23,26)/t22-/m0/s1.
What are the key properties of N-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
N-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 403.52 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 125021477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).