3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one

C21H25ClNO+ — CID 5037308

IUPAC3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one
SMILESO=C(c1ccc(Cl)cc1)C(C[NH+]1CCCCCC1)c1ccccc1
InChIInChI=1S/C21H24ClNO/c22-19-12-10-18(11-13-19)21(24)20(17-8-4-3-5-9-17)16-23-14-6-1-2-7-15-23/h3-5,8-13,20H,1-2,6-7,14-16H2/p+1
InChIKeyRUULYUYZHVPRFZ-UHFFFAOYSA-O
MW342.89 g/mol
LogP3.77
Rot. Bonds5

About 3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one

3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one (PubChem CID 5037308) has the molecular formula C21H25ClNO+ and a molecular weight of 342.89 g/mol. Its IUPAC name is 3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one.

Molecular Properties

Compound Name3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one
PubChem CID5037308
Molecular FormulaC21H25ClNO+
Molecular Weight342.89 g/mol
Exact Mass342.16
IUPAC Name3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one
SMILESO=C(c1ccc(Cl)cc1)C(C[NH+]1CCCCCC1)c1ccccc1
InChIInChI=1S/C21H24ClNO/c22-19-12-10-18(11-13-19)21(24)20(17-8-4-3-5-9-17)16-23-14-6-1-2-7-15-23/h3-5,8-13,20H,1-2,6-7,14-16H2/p+1
InChIKeyRUULYUYZHVPRFZ-UHFFFAOYSA-O
XLogP3.77
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
CID 6947664
(2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
CID 6922135
1-(4-chlorophenyl)-3-hydroxy-2-phenylpropan-1-one
CID 122226240
(2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one
CID 7033475
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
CID 101095215
3-chloro-2-(4-chlorophenyl)-1-phenylpropan-1-one
CID 70489362
(1R)-1-phenyl-2-piperidin-1-ium-1-ylethanol
CID 7354795
(2R)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 86308998
benzyl N-[(1S)-1-(4-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-N-methylcarbamate
CID 7022437
4-chloro-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzamide
CID 9148310
1-(3-fluoro-4-methoxyphenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-one chloride
CID 44667894

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one?
The IUPAC name of 3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one (CID 5037308) is 3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one.
What is the SMILES notation for 3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one?
The canonical SMILES for 3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one is O=C(c1ccc(Cl)cc1)C(C[NH+]1CCCCCC1)c1ccccc1.
What is the InChIKey of 3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one?
The InChIKey is RUULYUYZHVPRFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24ClNO/c22-19-12-10-18(11-13-19)21(24)20(17-8-4-3-5-9-17)16-23-14-6-1-2-7-15-23/h3-5,8-13,20H,1-2,6-7,14-16H2/p+1.
What are the key properties of 3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one?
3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one has a molecular weight of 342.89 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one is sourced from PubChem (CID 5037308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).