2-(3-bromophenyl)-2-cyclohexyl-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone

C24H35BrN2O — CID 152517350

IUPAC2-(3-bromophenyl)-2-cyclohexyl-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESO=C(C(c1cccc(Br)c1)C1CCCCC1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C24H35BrN2O/c25-21-11-7-10-20(18-21)23(19-8-3-1-4-9-19)24(28)27-16-12-22(13-17-27)26-14-5-2-6-15-26/h7,10-11,18-19,22-23H,1-6,8-9,12-17H2
InChIKeyYGUMOWMFZMSZFC-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.59
Rot. Bonds4

About 2-(3-bromophenyl)-2-cyclohexyl-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone

2-(3-bromophenyl)-2-cyclohexyl-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone (PubChem CID 152517350) has the molecular formula C24H35BrN2O and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-cyclohexyl-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-cyclohexyl-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
PubChem CID152517350
Molecular FormulaC24H35BrN2O
Molecular Weight447.46 g/mol
Exact Mass446.19
IUPAC Name2-(3-bromophenyl)-2-cyclohexyl-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESO=C(C(c1cccc(Br)c1)C1CCCCC1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C24H35BrN2O/c25-21-11-7-10-20(18-21)23(19-8-3-1-4-9-19)24(28)27-16-12-22(13-17-27)26-14-5-2-6-15-26/h7,10-11,18-19,22-23H,1-6,8-9,12-17H2
InChIKeyYGUMOWMFZMSZFC-UHFFFAOYSA-N
XLogP5.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-phenyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone;dihydrochloride
CID 119843387
2-phenyl-2-piperidin-1-yl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 46978264
4-[2-(3-chlorophenyl)-2-cyclohexylacetyl]piperazine-1-carboxylic acid
CID 174510521
2-cyclopropyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 110406993
[1-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid
CID 69018973
(2R)-2-amino-2-phenyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63166896
(S)-(3-bromophenyl)-cyclohexylmethanamine
CID 93312550
[1-(3-bromophenyl)cyclopropyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 56684688
[1-(3-bromophenyl)cyclopropyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 52877464
(2-bromophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 60954591
2-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 110406997
1-[4-[1-(3-bromophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43426728

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-cyclohexyl-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(3-bromophenyl)-2-cyclohexyl-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone (CID 152517350) is 2-(3-bromophenyl)-2-cyclohexyl-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)-2-cyclohexyl-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)-2-cyclohexyl-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone is O=C(C(c1cccc(Br)c1)C1CCCCC1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 2-(3-bromophenyl)-2-cyclohexyl-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The InChIKey is YGUMOWMFZMSZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35BrN2O/c25-21-11-7-10-20(18-21)23(19-8-3-1-4-9-19)24(28)27-16-12-22(13-17-27)26-14-5-2-6-15-26/h7,10-11,18-19,22-23H,1-6,8-9,12-17H2.
What are the key properties of 2-(3-bromophenyl)-2-cyclohexyl-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
2-(3-bromophenyl)-2-cyclohexyl-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone has a molecular weight of 447.46 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-cyclohexyl-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 152517350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).