2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide

C25H39N3O3 — CID 96534867

IUPAC2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
SMILESO=C(CN1CCCCC[C@@H]1C[C@@H](O)c1ccccc1)NCCCN1CCCCCC1=O
InChIInChI=1S/C25H39N3O3/c29-23(21-11-4-1-5-12-21)19-22-13-6-2-9-17-28(22)20-24(30)26-15-10-18-27-16-8-3-7-14-25(27)31/h1,4-5,11-12,22-23,29H,2-3,6-10,13-20H2,(H,26,30)/t22-,23-/m1/s1
InChIKeyJYNYVMSFWXVRPG-DHIUTWEWSA-N
MW429.61 g/mol
LogP3.26
Rot. Bonds9

About 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide

2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide (PubChem CID 96534867) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
PubChem CID96534867
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
SMILESO=C(CN1CCCCC[C@@H]1C[C@@H](O)c1ccccc1)NCCCN1CCCCCC1=O
InChIInChI=1S/C25H39N3O3/c29-23(21-11-4-1-5-12-21)19-22-13-6-2-9-17-28(22)20-24(30)26-15-10-18-27-16-8-3-7-14-25(27)31/h1,4-5,11-12,22-23,29H,2-3,6-10,13-20H2,(H,26,30)/t22-,23-/m1/s1
InChIKeyJYNYVMSFWXVRPG-DHIUTWEWSA-N
XLogP3.26
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 95974867
2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 96534875
2-(2-oxopiperidin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86984731
2-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-N-propan-2-ylacetamide
CID 111490245
3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride
CID 119934761
N-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]-2-phenylacetamide
CID 78802507
1-(3-hydroxy-3-phenylpropyl)azocan-2-one
CID 116693124
1-[3-[(2-hydroxy-2-phenylethyl)amino]propyl]pyrrolidin-2-one
CID 4213266
N-(3-hydroxy-3-phenylpropyl)-3-(2-oxopyrrolidin-1-yl)propanamide
CID 111471868
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
2-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 111490219
1-[(R)-cyclopropyl(phenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 51469803

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
The IUPAC name of 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide (CID 96534867) is 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
The canonical SMILES for 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide is O=C(CN1CCCCC[C@@H]1C[C@@H](O)c1ccccc1)NCCCN1CCCCCC1=O.
What is the InChIKey of 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
The InChIKey is JYNYVMSFWXVRPG-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H39N3O3/c29-23(21-11-4-1-5-12-21)19-22-13-6-2-9-17-28(22)20-24(30)26-15-10-18-27-16-8-3-7-14-25(27)31/h1,4-5,11-12,22-23,29H,2-3,6-10,13-20H2,(H,26,30)/t22-,23-/m1/s1.
What are the key properties of 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide has a molecular weight of 429.61 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide is sourced from PubChem (CID 96534867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).