3-cyclopentyl-1-(1,4-diazepan-1-yl)-1-hydroxy-1-phenylpropan-2-one

C19H28N2O2 — CID 90818144

IUPAC3-cyclopentyl-1-(1,4-diazepan-1-yl)-1-hydroxy-1-phenylpropan-2-one
SMILESO=C(CC1CCCC1)C(O)(c1ccccc1)N1CCCNCC1
InChIInChI=1S/C19H28N2O2/c22-18(15-16-7-4-5-8-16)19(23,17-9-2-1-3-10-17)21-13-6-11-20-12-14-21/h1-3,9-10,16,20,23H,4-8,11-15H2
InChIKeyXYPPCFADSPPZNC-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.28
Rot. Bonds5

About 3-cyclopentyl-1-(1,4-diazepan-1-yl)-1-hydroxy-1-phenylpropan-2-one

3-cyclopentyl-1-(1,4-diazepan-1-yl)-1-hydroxy-1-phenylpropan-2-one (PubChem CID 90818144) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-cyclopentyl-1-(1,4-diazepan-1-yl)-1-hydroxy-1-phenylpropan-2-one.

Molecular Properties

Compound Name3-cyclopentyl-1-(1,4-diazepan-1-yl)-1-hydroxy-1-phenylpropan-2-one
PubChem CID90818144
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name3-cyclopentyl-1-(1,4-diazepan-1-yl)-1-hydroxy-1-phenylpropan-2-one
SMILESO=C(CC1CCCC1)C(O)(c1ccccc1)N1CCCNCC1
InChIInChI=1S/C19H28N2O2/c22-18(15-16-7-4-5-8-16)19(23,17-9-2-1-3-10-17)21-13-6-11-20-12-14-21/h1-3,9-10,16,20,23H,4-8,11-15H2
InChIKeyXYPPCFADSPPZNC-UHFFFAOYSA-N
XLogP2.28
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-(1,4-diazepan-1-yl)-1-hydroxy-1-phenylpropan-2-one?
The IUPAC name of 3-cyclopentyl-1-(1,4-diazepan-1-yl)-1-hydroxy-1-phenylpropan-2-one (CID 90818144) is 3-cyclopentyl-1-(1,4-diazepan-1-yl)-1-hydroxy-1-phenylpropan-2-one.
What is the SMILES notation for 3-cyclopentyl-1-(1,4-diazepan-1-yl)-1-hydroxy-1-phenylpropan-2-one?
The canonical SMILES for 3-cyclopentyl-1-(1,4-diazepan-1-yl)-1-hydroxy-1-phenylpropan-2-one is O=C(CC1CCCC1)C(O)(c1ccccc1)N1CCCNCC1.
What is the InChIKey of 3-cyclopentyl-1-(1,4-diazepan-1-yl)-1-hydroxy-1-phenylpropan-2-one?
The InChIKey is XYPPCFADSPPZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c22-18(15-16-7-4-5-8-16)19(23,17-9-2-1-3-10-17)21-13-6-11-20-12-14-21/h1-3,9-10,16,20,23H,4-8,11-15H2.
What are the key properties of 3-cyclopentyl-1-(1,4-diazepan-1-yl)-1-hydroxy-1-phenylpropan-2-one?
3-cyclopentyl-1-(1,4-diazepan-1-yl)-1-hydroxy-1-phenylpropan-2-one has a molecular weight of 316.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-(1,4-diazepan-1-yl)-1-hydroxy-1-phenylpropan-2-one is sourced from PubChem (CID 90818144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).