1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane

C30H36BrNO2 — CID 143205011

IUPAC1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane
SMILESCC.O=C(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C28H30BrNO2.C2H6/c29-26-15-13-22(14-16-26)27(31)12-7-19-30-20-17-25(18-21-30)28(32,23-8-3-1-4-9-23)24-10-5-2-6-11-24;1-2/h1-6,8-11,13-16,25,32H,7,12,17-21H2;1-2H3
InChIKeyKYVNVVSGVDKKFQ-UHFFFAOYSA-N
MW522.53 g/mol
LogP7.09
Rot. Bonds8

About 1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane

1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane (PubChem CID 143205011) has the molecular formula C30H36BrNO2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane
PubChem CID143205011
Molecular FormulaC30H36BrNO2
Molecular Weight522.53 g/mol
Exact Mass521.19
IUPAC Name1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane
SMILESCC.O=C(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C28H30BrNO2.C2H6/c29-26-15-13-22(14-16-26)27(31)12-7-19-30-20-17-25(18-21-30)28(32,23-8-3-1-4-9-23)24-10-5-2-6-11-24;1-2/h1-6,8-11,13-16,25,32H,7,12,17-21H2;1-2H3
InChIKeyKYVNVVSGVDKKFQ-UHFFFAOYSA-N
XLogP7.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]phenyl]acetic acid
CID 22340593
4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propan-2-ylphenyl)butan-1-ol;4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propan-2-ylphenyl)butan-1-one
CID 157213890
diethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate
CID 134872458
ethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-(hydroxymethyl)butanoate
CID 134918623
1-(4-bromophenyl)-4-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 63567923
4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one
CID 43229459
[1-[4-(4-tert-butylphenyl)butyl]piperidin-4-yl]-diphenylmethanol;1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoic acid;methyl 4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoate
CID 159934923
(1-butylazepan-4-yl)-diphenylmethanol
CID 21135914
O-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate
CID 139675543
2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid
CID 91399798
3-(4-tert-butylpiperidin-1-yl)-1-phenylpropan-1-one
CID 62614079
CID 161488878
CID 161488878

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane?
The IUPAC name of 1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane (CID 143205011) is 1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane.
What is the SMILES notation for 1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane?
The canonical SMILES for 1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane is CC.O=C(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane?
The InChIKey is KYVNVVSGVDKKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrNO2.C2H6/c29-26-15-13-22(14-16-26)27(31)12-7-19-30-20-17-25(18-21-30)28(32,23-8-3-1-4-9-23)24-10-5-2-6-11-24;1-2/h1-6,8-11,13-16,25,32H,7,12,17-21H2;1-2H3.
What are the key properties of 1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane?
1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane has a molecular weight of 522.53 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane is sourced from PubChem (CID 143205011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).