4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzamide;ethane

C28H44BrN3O — CID 177353698

IUPAC4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzamide;ethane
SMILESC/C(=C\c1c(Br)ccnc1C)CN1CCC(c2ccc(C(N)=O)cc2)CC1.CC.CC.CC
InChIInChI=1S/C22H26BrN3O.3C2H6/c1-15(13-20-16(2)25-10-7-21(20)23)14-26-11-8-18(9-12-26)17-3-5-19(6-4-17)22(24)27;3*1-2/h3-7,10,13,18H,8-9,11-12,14H2,1-2H3,(H2,24,27);3*1-2H3/b15-13+;;;
InChIKeyBVDKMRWGMRURFI-UWAJBHSPSA-N
MW518.58 g/mol
LogP7.61
Rot. Bonds5

About 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzamide;ethane

4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzamide;ethane (PubChem CID 177353698) has the molecular formula C28H44BrN3O and a molecular weight of 518.58 g/mol. Its IUPAC name is 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzamide;ethane.

Molecular Properties

Compound Name4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzamide;ethane
PubChem CID177353698
Molecular FormulaC28H44BrN3O
Molecular Weight518.58 g/mol
Exact Mass517.27
IUPAC Name4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzamide;ethane
SMILESC/C(=C\c1c(Br)ccnc1C)CN1CCC(c2ccc(C(N)=O)cc2)CC1.CC.CC.CC
InChIInChI=1S/C22H26BrN3O.3C2H6/c1-15(13-20-16(2)25-10-7-21(20)23)14-26-11-8-18(9-12-26)17-3-5-19(6-4-17)22(24)27;3*1-2/h3-7,10,13,18H,8-9,11-12,14H2,1-2H3,(H2,24,27);3*1-2H3/b15-13+;;;
InChIKeyBVDKMRWGMRURFI-UWAJBHSPSA-N
XLogP7.61
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[(E)-3-[4-(2-aminopyrimidin-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177354588
4-[1-[(E)-3-[4-(5-amino-6-fluoro-2-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177355066
ethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate
CID 177353434
4-[1-[(E)-3-[4-[6-amino-5-(difluoromethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177354904
4-[1-[(E)-3-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide;2,2-difluorobutane
CID 177353603
4-[1-[(E)-3-[4-[2-(hydroxymethylamino)-1-methyl-2H-pyridin-5-yl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177354722
4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-N,N-dimethylbenzamide;ethane;methane;propane
CID 177353752
4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-N,N-dimethylcyclohexa-1,3-diene-1-carboxamide
CID 177355964
6-[1-[(E)-3-[4-[1,2-dimethyl-6-(methylamino)-3,6-dihydropyridazin-3-yl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylpyridine-3-carboxamide
CID 177354566
4-[1-[[1-methyl-4-[4-methyl-6-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzamide
CID 177353710
4-[1-[(4-bromo-1,3-dimethylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N,N-dimethylbenzamide
CID 177300655
N,N-dimethyl-4-[2-methyl-1-[(E)-2-methyl-3-[2-methyl-4-[5-(methylamino)-2-pyridinyl]-3-pyridinyl]prop-2-enyl]piperidin-4-yl]benzamide;ethane
CID 177354664

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzamide;ethane?
The IUPAC name of 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzamide;ethane (CID 177353698) is 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzamide;ethane.
What is the SMILES notation for 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzamide;ethane?
The canonical SMILES for 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzamide;ethane is C/C(=C\c1c(Br)ccnc1C)CN1CCC(c2ccc(C(N)=O)cc2)CC1.CC.CC.CC.
What is the InChIKey of 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzamide;ethane?
The InChIKey is BVDKMRWGMRURFI-UWAJBHSPSA-N. The full InChI is InChI=1S/C22H26BrN3O.3C2H6/c1-15(13-20-16(2)25-10-7-21(20)23)14-26-11-8-18(9-12-26)17-3-5-19(6-4-17)22(24)27;3*1-2/h3-7,10,13,18H,8-9,11-12,14H2,1-2H3,(H2,24,27);3*1-2H3/b15-13+;;;.
What are the key properties of 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzamide;ethane?
4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzamide;ethane has a molecular weight of 518.58 g/mol, XLogP of 7.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]piperidin-4-yl]benzamide;ethane is sourced from PubChem (CID 177353698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).