1-(4-cycloheptylpiperazin-4-ium-1-yl)-2-phenylethanone

C19H29N2O+ — CID 4743044

IUPAC1-(4-cycloheptylpiperazin-4-ium-1-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC[NH+](C2CCCCCC2)CC1
InChIInChI=1S/C19H28N2O/c22-19(16-17-8-4-3-5-9-17)21-14-12-20(13-15-21)18-10-6-1-2-7-11-18/h3-5,8-9,18H,1-2,6-7,10-16H2/p+1
InChIKeyXSJJEUVFTXGUID-UHFFFAOYSA-O
MW301.45 g/mol
LogP1.68
Rot. Bonds3

About 1-(4-cycloheptylpiperazin-4-ium-1-yl)-2-phenylethanone

1-(4-cycloheptylpiperazin-4-ium-1-yl)-2-phenylethanone (PubChem CID 4743044) has the molecular formula C19H29N2O+ and a molecular weight of 301.45 g/mol. Its IUPAC name is 1-(4-cycloheptylpiperazin-4-ium-1-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(4-cycloheptylpiperazin-4-ium-1-yl)-2-phenylethanone
PubChem CID4743044
Molecular FormulaC19H29N2O+
Molecular Weight301.45 g/mol
Exact Mass301.23
IUPAC Name1-(4-cycloheptylpiperazin-4-ium-1-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC[NH+](C2CCCCCC2)CC1
InChIInChI=1S/C19H28N2O/c22-19(16-17-8-4-3-5-9-17)21-14-12-20(13-15-21)18-10-6-1-2-7-11-18/h3-5,8-9,18H,1-2,6-7,10-16H2/p+1
InChIKeyXSJJEUVFTXGUID-UHFFFAOYSA-O
XLogP1.68
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone
CID 3634563
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
CID 1121449
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
N-[1-(2-phenylacetyl)piperidin-4-yl]cyclohexanecarboxamide
CID 2817995
N-cycloheptyl-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 2300454
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450
N-cyclohexyl-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 84514889
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 875936
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone
CID 6988523
2-[1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 28997512

Frequently Asked Questions

What is the IUPAC name of 1-(4-cycloheptylpiperazin-4-ium-1-yl)-2-phenylethanone?
The IUPAC name of 1-(4-cycloheptylpiperazin-4-ium-1-yl)-2-phenylethanone (CID 4743044) is 1-(4-cycloheptylpiperazin-4-ium-1-yl)-2-phenylethanone.
What is the SMILES notation for 1-(4-cycloheptylpiperazin-4-ium-1-yl)-2-phenylethanone?
The canonical SMILES for 1-(4-cycloheptylpiperazin-4-ium-1-yl)-2-phenylethanone is O=C(Cc1ccccc1)N1CC[NH+](C2CCCCCC2)CC1.
What is the InChIKey of 1-(4-cycloheptylpiperazin-4-ium-1-yl)-2-phenylethanone?
The InChIKey is XSJJEUVFTXGUID-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N2O/c22-19(16-17-8-4-3-5-9-17)21-14-12-20(13-15-21)18-10-6-1-2-7-11-18/h3-5,8-9,18H,1-2,6-7,10-16H2/p+1.
What are the key properties of 1-(4-cycloheptylpiperazin-4-ium-1-yl)-2-phenylethanone?
1-(4-cycloheptylpiperazin-4-ium-1-yl)-2-phenylethanone has a molecular weight of 301.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cycloheptylpiperazin-4-ium-1-yl)-2-phenylethanone is sourced from PubChem (CID 4743044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).