2-cyclopentyl-2-hydroxy-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylethanone

C19H28N2O2 — CID 122664612

IUPAC2-cyclopentyl-2-hydroxy-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylethanone
SMILESCN1CCCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C19H28N2O2/c1-20-12-7-13-21(15-14-20)18(22)19(23,17-10-5-6-11-17)16-8-3-2-4-9-16/h2-4,8-9,17,23H,5-7,10-15H2,1H3
InChIKeyWOBYKHCCYOOLBO-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.23
Rot. Bonds3

About 2-cyclopentyl-2-hydroxy-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylethanone

2-cyclopentyl-2-hydroxy-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylethanone (PubChem CID 122664612) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2-cyclopentyl-2-hydroxy-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylethanone.

Molecular Properties

Compound Name2-cyclopentyl-2-hydroxy-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylethanone
PubChem CID122664612
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name2-cyclopentyl-2-hydroxy-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylethanone
SMILESCN1CCCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C19H28N2O2/c1-20-12-7-13-21(15-14-20)18(22)19(23,17-10-5-6-11-17)16-8-3-2-4-9-16/h2-4,8-9,17,23H,5-7,10-15H2,1H3
InChIKeyWOBYKHCCYOOLBO-UHFFFAOYSA-N
XLogP2.23
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-hydroxy-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylethanone?
The IUPAC name of 2-cyclopentyl-2-hydroxy-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylethanone (CID 122664612) is 2-cyclopentyl-2-hydroxy-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylethanone.
What is the SMILES notation for 2-cyclopentyl-2-hydroxy-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylethanone?
The canonical SMILES for 2-cyclopentyl-2-hydroxy-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylethanone is CN1CCCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1.
What is the InChIKey of 2-cyclopentyl-2-hydroxy-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylethanone?
The InChIKey is WOBYKHCCYOOLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-20-12-7-13-21(15-14-20)18(22)19(23,17-10-5-6-11-17)16-8-3-2-4-9-16/h2-4,8-9,17,23H,5-7,10-15H2,1H3.
What are the key properties of 2-cyclopentyl-2-hydroxy-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylethanone?
2-cyclopentyl-2-hydroxy-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylethanone has a molecular weight of 316.44 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-hydroxy-1-(4-methyl-1,4-diazepan-1-yl)-2-phenylethanone is sourced from PubChem (CID 122664612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).