N-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide

C22H26Br2N2O4 — CID 70549914

IUPACN-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2c(Br)cc(Br)cc2CN(C)[C@H]2CCC[C@H](O)C2)ccc1O
InChIInChI=1S/C22H26Br2N2O4/c1-26(16-4-3-5-17(27)11-16)12-14-8-15(23)10-18(24)21(14)25-22(29)13-6-7-19(28)20(9-13)30-2/h6-10,16-17,27-28H,3-5,11-12H2,1-2H3,(H,25,29)/t16-,17-/m0/s1
InChIKeyNYCGWTAYJLEULB-IRXDYDNUSA-N
MW542.27 g/mol
LogP4.91
Rot. Bonds6

About N-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide

N-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide (PubChem CID 70549914) has the molecular formula C22H26Br2N2O4 and a molecular weight of 542.27 g/mol. Its IUPAC name is N-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide
PubChem CID70549914
Molecular FormulaC22H26Br2N2O4
Molecular Weight542.27 g/mol
Exact Mass540.03
IUPAC NameN-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2c(Br)cc(Br)cc2CN(C)[C@H]2CCC[C@H](O)C2)ccc1O
InChIInChI=1S/C22H26Br2N2O4/c1-26(16-4-3-5-17(27)11-16)12-14-8-15(23)10-18(24)21(14)25-22(29)13-6-7-19(28)20(9-13)30-2/h6-10,16-17,27-28H,3-5,11-12H2,1-2H3,(H,25,29)/t16-,17-/m0/s1
InChIKeyNYCGWTAYJLEULB-IRXDYDNUSA-N
XLogP4.91
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.27
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide with MolForge

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Related Compounds

N-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide
CID 70553196
cyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid)
CID 67408860
N-(4-bromophenyl)-4-hydroxy-3-methoxybenzamide
CID 29261071
3-hydroxy-N-[(3-hydroxycyclohexyl)methyl]-4-methoxybenzamide
CID 103728999
N-[2,4-dibromo-6-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-3,4-dimethoxybenzamide
CID 174983508
3-bromo-N-[(3-hydroxycyclopentyl)methyl]-4-methoxybenzamide
CID 103280557
N-(4-bromo-2,6-diethylphenyl)-4-methoxy-3-methylbenzamide
CID 100801731
N-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-4-methoxybenzamide
CID 79737466
N-[(3-hydroxycyclopentyl)methyl]-3,4-dimethoxybenzamide
CID 103280095
3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103957239
N-[[(1S,3R)-3-[[(3,4-dimethoxybenzoyl)amino]methyl]cyclohexyl]methyl]-3,4-dimethoxybenzamide
CID 1104771
N-(4-bromo-2-ethyl-6-methylphenyl)-4-methoxy-3-methylbenzamide
CID 100801729

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide?
The IUPAC name of N-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide (CID 70549914) is N-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide.
What is the SMILES notation for N-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide?
The canonical SMILES for N-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide is COc1cc(C(=O)Nc2c(Br)cc(Br)cc2CN(C)[C@H]2CCC[C@H](O)C2)ccc1O.
What is the InChIKey of N-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide?
The InChIKey is NYCGWTAYJLEULB-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H26Br2N2O4/c1-26(16-4-3-5-17(27)11-16)12-14-8-15(23)10-18(24)21(14)25-22(29)13-6-7-19(28)20(9-13)30-2/h6-10,16-17,27-28H,3-5,11-12H2,1-2H3,(H,25,29)/t16-,17-/m0/s1.
What are the key properties of N-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide?
N-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide has a molecular weight of 542.27 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide is sourced from PubChem (CID 70549914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).