N-[2,4-dibromo-6-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-3,4-dimethoxybenzamide

C22H24Br2N2O4 — CID 174983508

IUPACN-[2,4-dibromo-6-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(Br)cc(Br)cc2/C=N/C2CCC(O)CC2)cc1OC
InChIInChI=1S/C22H24Br2N2O4/c1-29-19-8-3-13(10-20(19)30-2)22(28)26-21-14(9-15(23)11-18(21)24)12-25-16-4-6-17(27)7-5-16/h3,8-12,16-17,27H,4-7H2,1-2H3,(H,26,28)/b25-12+
InChIKeyBTQDWPCUFQOLIP-BRJLIKDPSA-N
MW540.25 g/mol
LogP5.20
Rot. Bonds6

About N-[2,4-dibromo-6-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-3,4-dimethoxybenzamide

N-[2,4-dibromo-6-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-3,4-dimethoxybenzamide (PubChem CID 174983508) has the molecular formula C22H24Br2N2O4 and a molecular weight of 540.25 g/mol. Its IUPAC name is N-[2,4-dibromo-6-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2,4-dibromo-6-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-3,4-dimethoxybenzamide
PubChem CID174983508
Molecular FormulaC22H24Br2N2O4
Molecular Weight540.25 g/mol
Exact Mass538.01
IUPAC NameN-[2,4-dibromo-6-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(Br)cc(Br)cc2/C=N/C2CCC(O)CC2)cc1OC
InChIInChI=1S/C22H24Br2N2O4/c1-29-19-8-3-13(10-20(19)30-2)22(28)26-21-14(9-15(23)11-18(21)24)12-25-16-4-6-17(27)7-5-16/h3,8-12,16-17,27H,4-7H2,1-2H3,(H,26,28)/b25-12+
InChIKeyBTQDWPCUFQOLIP-BRJLIKDPSA-N
XLogP5.20
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.25
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide
CID 70553196
N-(4-bromophenyl)-3,4-dimethoxybenzamide
CID 855033
N-[(3-hydroxycyclopentyl)methyl]-3,4-dimethoxybenzamide
CID 103280095
3-bromo-N-[(3-hydroxycyclopentyl)methyl]-4-methoxybenzamide
CID 103280557
N-[(E)-(3,5-dibromo-2-ethoxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126324715
N-[2,4-dibromo-6-[[[(1S,3S)-3-hydroxycyclohexyl]-methylamino]methyl]phenyl]-4-hydroxy-3-methoxybenzamide
CID 70549914
N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126323011
N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126328922
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3793767
N-[(E)-[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126316476
N-(4-bromo-2-pyridinyl)-3,4-dimethoxybenzamide
CID 102674424
N-(4-bromo-2,6-dimethylphenyl)-3-hydroxy-4-methoxybenzamide
CID 79737466

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dibromo-6-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2,4-dibromo-6-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-3,4-dimethoxybenzamide (CID 174983508) is N-[2,4-dibromo-6-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2,4-dibromo-6-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2,4-dibromo-6-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2c(Br)cc(Br)cc2/C=N/C2CCC(O)CC2)cc1OC.
What is the InChIKey of N-[2,4-dibromo-6-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-3,4-dimethoxybenzamide?
The InChIKey is BTQDWPCUFQOLIP-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H24Br2N2O4/c1-29-19-8-3-13(10-20(19)30-2)22(28)26-21-14(9-15(23)11-18(21)24)12-25-16-4-6-17(27)7-5-16/h3,8-12,16-17,27H,4-7H2,1-2H3,(H,26,28)/b25-12+.
What are the key properties of N-[2,4-dibromo-6-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-3,4-dimethoxybenzamide?
N-[2,4-dibromo-6-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-3,4-dimethoxybenzamide has a molecular weight of 540.25 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dibromo-6-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 174983508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).