N-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide

C22H39N3O3 — CID 125008831

IUPACN-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(C[C@]2(O)CCCN(C(=O)CC3CCCCC3)CC2)CC1
InChIInChI=1S/C22H39N3O3/c1-18(26)23-20-8-13-24(14-9-20)17-22(28)10-5-12-25(15-11-22)21(27)16-19-6-3-2-4-7-19/h19-20,28H,2-17H2,1H3,(H,23,26)/t22-/m0/s1
InChIKeyUXZHYOWDAPHADJ-QFIPXVFZSA-N
MW393.57 g/mol
LogP2.30
Rot. Bonds5

About N-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide

N-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 125008831) has the molecular formula C22H39N3O3 and a molecular weight of 393.57 g/mol. Its IUPAC name is N-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide
PubChem CID125008831
Molecular FormulaC22H39N3O3
Molecular Weight393.57 g/mol
Exact Mass393.30
IUPAC NameN-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(C[C@]2(O)CCCN(C(=O)CC3CCCCC3)CC2)CC1
InChIInChI=1S/C22H39N3O3/c1-18(26)23-20-8-13-24(14-9-20)17-22(28)10-5-12-25(15-11-22)21(27)16-19-6-3-2-4-7-19/h19-20,28H,2-17H2,1H3,(H,23,26)/t22-/m0/s1
InChIKeyUXZHYOWDAPHADJ-QFIPXVFZSA-N
XLogP2.30
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[[1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110098093
N-[1-[[(4S)-4-hydroxy-1-(2-methylpropanoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 125010208
N-[1-[[4-hydroxy-1-[2-(4-methoxyphenyl)acetyl]azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110123234
N-[1-[[4-hydroxy-1-(2-pyridin-3-ylacetyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110123120
N-[1-[[(3R)-1-(cyclopropanecarbonyl)-3-hydroxypyrrolidin-3-yl]methyl]piperidin-4-yl]acetamide
CID 124997633
N-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 125021477
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-(1H-imidazole-5-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110112053
N-[1-[[4-hydroxy-1-(1-methylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110098133
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-[4-(methoxymethyl)benzoyl]azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 124998669

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide (CID 125008831) is N-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(C[C@]2(O)CCCN(C(=O)CC3CCCCC3)CC2)CC1.
What is the InChIKey of N-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is UXZHYOWDAPHADJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H39N3O3/c1-18(26)23-20-8-13-24(14-9-20)17-22(28)10-5-12-25(15-11-22)21(27)16-19-6-3-2-4-7-19/h19-20,28H,2-17H2,1H3,(H,23,26)/t22-/m0/s1.
What are the key properties of N-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide?
N-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 393.57 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 125008831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).