2-bromo-N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-4-methylbenzamide

C20H31BrN2OS — CID 143452821

IUPAC2-bromo-N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-4-methylbenzamide
SMILESCCSN1CCC(CNC(=O)c2ccc(C)cc2Br)(CC(C)C)CC1
InChIInChI=1S/C20H31BrN2OS/c1-5-25-23-10-8-20(9-11-23,13-15(2)3)14-22-19(24)17-7-6-16(4)12-18(17)21/h6-7,12,15H,5,8-11,13-14H2,1-4H3,(H,22,24)
InChIKeyAESKPCURCBGWEA-UHFFFAOYSA-N
MW427.45 g/mol
LogP5.28
Rot. Bonds7

About 2-bromo-N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-4-methylbenzamide

2-bromo-N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-4-methylbenzamide (PubChem CID 143452821) has the molecular formula C20H31BrN2OS and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-bromo-N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-4-methylbenzamide
PubChem CID143452821
Molecular FormulaC20H31BrN2OS
Molecular Weight427.45 g/mol
Exact Mass426.13
IUPAC Name2-bromo-N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-4-methylbenzamide
SMILESCCSN1CCC(CNC(=O)c2ccc(C)cc2Br)(CC(C)C)CC1
InChIInChI=1S/C20H31BrN2OS/c1-5-25-23-10-8-20(9-11-23,13-15(2)3)14-22-19(24)17-7-6-16(4)12-18(17)21/h6-7,12,15H,5,8-11,13-14H2,1-4H3,(H,22,24)
InChIKeyAESKPCURCBGWEA-UHFFFAOYSA-N
XLogP5.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide
CID 143452795
2,4-dichloro-N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]benzamide
CID 16678874
2-bromo-5-methyl-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103773778
2-bromo-4-methyl-N-[2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 112704947
2-amino-5-hydroxy-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzamide
CID 107075669
2,4-dibromo-N-[[1-(2-chloroethyl)cyclopropyl]methyl]benzamide
CID 107941471
2-bromo-5-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide
CID 107299419
2-bromo-N-[(1-hydroxycycloheptyl)methyl]-5-methylbenzamide
CID 81003216
N-(3-amino-2-hydroxy-3-oxopropyl)-2-bromo-4-methylbenzamide
CID 106165114
5-[(2-bromo-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 113440669
2,4-dibromo-N-[(1-methylcyclopropyl)methyl]benzamide
CID 103883101
2,4-dibromo-N-[[1-(bromomethyl)cyclohexyl]methyl]benzamide
CID 107941343

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-4-methylbenzamide?
The IUPAC name of 2-bromo-N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-4-methylbenzamide (CID 143452821) is 2-bromo-N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-4-methylbenzamide?
The canonical SMILES for 2-bromo-N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-4-methylbenzamide is CCSN1CCC(CNC(=O)c2ccc(C)cc2Br)(CC(C)C)CC1.
What is the InChIKey of 2-bromo-N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-4-methylbenzamide?
The InChIKey is AESKPCURCBGWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2OS/c1-5-25-23-10-8-20(9-11-23,13-15(2)3)14-22-19(24)17-7-6-16(4)12-18(17)21/h6-7,12,15H,5,8-11,13-14H2,1-4H3,(H,22,24).
What are the key properties of 2-bromo-N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-4-methylbenzamide?
2-bromo-N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-4-methylbenzamide has a molecular weight of 427.45 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[1-ethylsulfanyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 143452821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).