3,4-dibromo-N-[[1-(dipropylamino)-4-hydroxy-4-methylcyclohexyl]methyl]benzamide

C21H32Br2N2O2 — CID 20527637

IUPAC3,4-dibromo-N-[[1-(dipropylamino)-4-hydroxy-4-methylcyclohexyl]methyl]benzamide
SMILESCCCN(CCC)C1(CNC(=O)c2ccc(Br)c(Br)c2)CCC(C)(O)CC1
InChIInChI=1S/C21H32Br2N2O2/c1-4-12-25(13-5-2)21(10-8-20(3,27)9-11-21)15-24-19(26)16-6-7-17(22)18(23)14-16/h6-7,14,27H,4-5,8-13,15H2,1-3H3,(H,24,26)
InChIKeyYCLHQHJBFFXUOF-UHFFFAOYSA-N
MW504.31 g/mol
LogP5.13
Rot. Bonds8

About 3,4-dibromo-N-[[1-(dipropylamino)-4-hydroxy-4-methylcyclohexyl]methyl]benzamide

3,4-dibromo-N-[[1-(dipropylamino)-4-hydroxy-4-methylcyclohexyl]methyl]benzamide (PubChem CID 20527637) has the molecular formula C21H32Br2N2O2 and a molecular weight of 504.31 g/mol. Its IUPAC name is 3,4-dibromo-N-[[1-(dipropylamino)-4-hydroxy-4-methylcyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dibromo-N-[[1-(dipropylamino)-4-hydroxy-4-methylcyclohexyl]methyl]benzamide
PubChem CID20527637
Molecular FormulaC21H32Br2N2O2
Molecular Weight504.31 g/mol
Exact Mass502.08
IUPAC Name3,4-dibromo-N-[[1-(dipropylamino)-4-hydroxy-4-methylcyclohexyl]methyl]benzamide
SMILESCCCN(CCC)C1(CNC(=O)c2ccc(Br)c(Br)c2)CCC(C)(O)CC1
InChIInChI=1S/C21H32Br2N2O2/c1-4-12-25(13-5-2)21(10-8-20(3,27)9-11-21)15-24-19(26)16-6-7-17(22)18(23)14-16/h6-7,14,27H,4-5,8-13,15H2,1-3H3,(H,24,26)
InChIKeyYCLHQHJBFFXUOF-UHFFFAOYSA-N
XLogP5.13
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.31
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-methyl-N-[(1-methylcyclopentyl)methyl]benzamide
CID 81472478
3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 107952526
3-amino-4-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 65117591
3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111596827
4-bromo-N-[(1-methylcyclobutyl)methyl]-3-sulfamoylbenzamide
CID 113252067
4-bromo-3-hydroxy-N-[(1-hydroxycyclobutyl)methyl]benzamide
CID 103830618
3-bromo-4-chloro-N-[(1-methylcyclohexyl)methyl]benzamide
CID 114094949
4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide
CID 113397023
4-bromo-N-[(1-ethylcyclobutyl)methyl]-3-methylbenzamide
CID 114108124
4-bromo-3-hydroxy-N-[(4-methyloxan-4-yl)methyl]benzamide
CID 103873712
3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484646
1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312051

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-N-[[1-(dipropylamino)-4-hydroxy-4-methylcyclohexyl]methyl]benzamide?
The IUPAC name of 3,4-dibromo-N-[[1-(dipropylamino)-4-hydroxy-4-methylcyclohexyl]methyl]benzamide (CID 20527637) is 3,4-dibromo-N-[[1-(dipropylamino)-4-hydroxy-4-methylcyclohexyl]methyl]benzamide.
What is the SMILES notation for 3,4-dibromo-N-[[1-(dipropylamino)-4-hydroxy-4-methylcyclohexyl]methyl]benzamide?
The canonical SMILES for 3,4-dibromo-N-[[1-(dipropylamino)-4-hydroxy-4-methylcyclohexyl]methyl]benzamide is CCCN(CCC)C1(CNC(=O)c2ccc(Br)c(Br)c2)CCC(C)(O)CC1.
What is the InChIKey of 3,4-dibromo-N-[[1-(dipropylamino)-4-hydroxy-4-methylcyclohexyl]methyl]benzamide?
The InChIKey is YCLHQHJBFFXUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32Br2N2O2/c1-4-12-25(13-5-2)21(10-8-20(3,27)9-11-21)15-24-19(26)16-6-7-17(22)18(23)14-16/h6-7,14,27H,4-5,8-13,15H2,1-3H3,(H,24,26).
What are the key properties of 3,4-dibromo-N-[[1-(dipropylamino)-4-hydroxy-4-methylcyclohexyl]methyl]benzamide?
3,4-dibromo-N-[[1-(dipropylamino)-4-hydroxy-4-methylcyclohexyl]methyl]benzamide has a molecular weight of 504.31 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-N-[[1-(dipropylamino)-4-hydroxy-4-methylcyclohexyl]methyl]benzamide is sourced from PubChem (CID 20527637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).