N-[(4S,5S)-5-hydroxy-1-(4-propan-2-yloxybenzoyl)azepan-4-yl]acetamide

C18H26N2O4 — CID 110126962

IUPACN-[(4S,5S)-5-hydroxy-1-(4-propan-2-yloxybenzoyl)azepan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(C(=O)c2ccc(OC(C)C)cc2)CC[C@@H]1O
InChIInChI=1S/C18H26N2O4/c1-12(2)24-15-6-4-14(5-7-15)18(23)20-10-8-16(19-13(3)21)17(22)9-11-20/h4-7,12,16-17,22H,8-11H2,1-3H3,(H,19,21)/t16-,17-/m0/s1
InChIKeyBMUPJSDTRIRGFM-IRXDYDNUSA-N
MW334.42 g/mol
LogP1.58
Rot. Bonds4

About N-[(4S,5S)-5-hydroxy-1-(4-propan-2-yloxybenzoyl)azepan-4-yl]acetamide

N-[(4S,5S)-5-hydroxy-1-(4-propan-2-yloxybenzoyl)azepan-4-yl]acetamide (PubChem CID 110126962) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-[(4S,5S)-5-hydroxy-1-(4-propan-2-yloxybenzoyl)azepan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4S,5S)-5-hydroxy-1-(4-propan-2-yloxybenzoyl)azepan-4-yl]acetamide
PubChem CID110126962
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC NameN-[(4S,5S)-5-hydroxy-1-(4-propan-2-yloxybenzoyl)azepan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(C(=O)c2ccc(OC(C)C)cc2)CC[C@@H]1O
InChIInChI=1S/C18H26N2O4/c1-12(2)24-15-6-4-14(5-7-15)18(23)20-10-8-16(19-13(3)21)17(22)9-11-20/h4-7,12,16-17,22H,8-11H2,1-3H3,(H,19,21)/t16-,17-/m0/s1
InChIKeyBMUPJSDTRIRGFM-IRXDYDNUSA-N
XLogP1.58
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-hydroxypyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 66262351
1-(4-propan-2-yloxybenzoyl)piperidine-4-carboxylic acid
CID 17200636
1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805535
[(3S)-3-hydroxypiperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 39950124
(4-propan-2-yloxyphenyl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 90558657
(4-methoxyphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077716
1-benzoyl-N-(4-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 110298361
N-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]acetamide
CID 49348928
[3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 114801057
[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone;hydrochloride
CID 52985386
1-[4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]butan-1-one
CID 110800028
(4-tert-butylphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077721

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-5-hydroxy-1-(4-propan-2-yloxybenzoyl)azepan-4-yl]acetamide?
The IUPAC name of N-[(4S,5S)-5-hydroxy-1-(4-propan-2-yloxybenzoyl)azepan-4-yl]acetamide (CID 110126962) is N-[(4S,5S)-5-hydroxy-1-(4-propan-2-yloxybenzoyl)azepan-4-yl]acetamide.
What is the SMILES notation for N-[(4S,5S)-5-hydroxy-1-(4-propan-2-yloxybenzoyl)azepan-4-yl]acetamide?
The canonical SMILES for N-[(4S,5S)-5-hydroxy-1-(4-propan-2-yloxybenzoyl)azepan-4-yl]acetamide is CC(=O)N[C@H]1CCN(C(=O)c2ccc(OC(C)C)cc2)CC[C@@H]1O.
What is the InChIKey of N-[(4S,5S)-5-hydroxy-1-(4-propan-2-yloxybenzoyl)azepan-4-yl]acetamide?
The InChIKey is BMUPJSDTRIRGFM-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12(2)24-15-6-4-14(5-7-15)18(23)20-10-8-16(19-13(3)21)17(22)9-11-20/h4-7,12,16-17,22H,8-11H2,1-3H3,(H,19,21)/t16-,17-/m0/s1.
What are the key properties of N-[(4S,5S)-5-hydroxy-1-(4-propan-2-yloxybenzoyl)azepan-4-yl]acetamide?
N-[(4S,5S)-5-hydroxy-1-(4-propan-2-yloxybenzoyl)azepan-4-yl]acetamide has a molecular weight of 334.42 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-5-hydroxy-1-(4-propan-2-yloxybenzoyl)azepan-4-yl]acetamide is sourced from PubChem (CID 110126962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).