[4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone

C18H26ClN2O+ — CID 5185117

IUPAC[4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CCC([NH+]2CCCCCC2)CC1
InChIInChI=1S/C18H25ClN2O/c19-16-7-5-6-15(14-16)18(22)21-12-8-17(9-13-21)20-10-3-1-2-4-11-20/h5-7,14,17H,1-4,8-13H2/p+1
InChIKeyYEOIHFMCVQJYRG-UHFFFAOYSA-O
MW321.87 g/mol
LogP2.40
Rot. Bonds2

About [4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone

[4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone (PubChem CID 5185117) has the molecular formula C18H26ClN2O+ and a molecular weight of 321.87 g/mol. Its IUPAC name is [4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
PubChem CID5185117
Molecular FormulaC18H26ClN2O+
Molecular Weight321.87 g/mol
Exact Mass321.17
IUPAC Name[4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CCC([NH+]2CCCCCC2)CC1
InChIInChI=1S/C18H25ClN2O/c19-16-7-5-6-15(14-16)18(22)21-12-8-17(9-13-21)20-10-3-1-2-4-11-20/h5-7,14,17H,1-4,8-13H2/p+1
InChIKeyYEOIHFMCVQJYRG-UHFFFAOYSA-O
XLogP2.40
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.87
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[1-(3-chlorobenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 113003036
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509
1-(3-chlorobenzoyl)piperidine-4-carbonitrile
CID 39351559
(4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone
CID 4744206
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid
CID 90483391
[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026
(3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone
CID 3318454
azepan-1-yl-[1-(3-chlorobenzoyl)piperidin-3-yl]methanone
CID 662429
N-[1-(3-chlorobenzoyl)piperidin-4-yl]cyclobutanecarboxamide
CID 110821021
(3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone
CID 4743763
(3-chlorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248550
(3-chlorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 110869857

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone (CID 5185117) is [4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone is O=C(c1cccc(Cl)c1)N1CCC([NH+]2CCCCCC2)CC1.
What is the InChIKey of [4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is YEOIHFMCVQJYRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25ClN2O/c19-16-7-5-6-15(14-16)18(22)21-12-8-17(9-13-21)20-10-3-1-2-4-11-20/h5-7,14,17H,1-4,8-13H2/p+1.
What are the key properties of [4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone?
[4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 321.87 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 5185117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).