N-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide

C21H22Br2N2O2 — CID 3316986

IUPACN-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide
SMILESCc1cc(Br)c(OCc2ccc(C(=O)NN=C3CCCCC3)cc2)c(Br)c1
InChIInChI=1S/C21H22Br2N2O2/c1-14-11-18(22)20(19(23)12-14)27-13-15-7-9-16(10-8-15)21(26)25-24-17-5-3-2-4-6-17/h7-12H,2-6,13H2,1H3,(H,25,26)
InChIKeyXFVCQGISAMAFFU-UHFFFAOYSA-N
MW494.23 g/mol
LogP6.15
Rot. Bonds5

About N-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide

N-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide (PubChem CID 3316986) has the molecular formula C21H22Br2N2O2 and a molecular weight of 494.23 g/mol. Its IUPAC name is N-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide
PubChem CID3316986
Molecular FormulaC21H22Br2N2O2
Molecular Weight494.23 g/mol
Exact Mass492.00
IUPAC NameN-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide
SMILESCc1cc(Br)c(OCc2ccc(C(=O)NN=C3CCCCC3)cc2)c(Br)c1
InChIInChI=1S/C21H22Br2N2O2/c1-14-11-18(22)20(19(23)12-14)27-13-15-7-9-16(10-8-15)21(26)25-24-17-5-3-2-4-6-17/h7-12H,2-6,13H2,1H3,(H,25,26)
InChIKeyXFVCQGISAMAFFU-UHFFFAOYSA-N
XLogP6.15
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.23
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide
CID 3906048
4-[(4-chlorophenyl)methoxy]-N-(cyclododecylideneamino)benzamide
CID 162787095
N-(cyclododecylideneamino)-4-(phenoxymethyl)benzamide
CID 4225123
4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide
CID 6293346
4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide
CID 3661335
4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 2370993
N-(cyclooctylideneamino)-4-hydroxybenzamide
CID 4218181
N-(cyclooctylideneamino)-4-(2-methylpropoxy)benzamide
CID 54786851
N-(cyclododecylideneamino)-3-methylbenzamide
CID 4110960
N-(cyclohexylideneamino)-4-(2-cyclohexylidenehydrazinyl)benzamide
CID 5074578
N-(cyclododecylideneamino)benzamide
CID 4147051
N-(cyclohexylideneamino)-4-hexoxybenzamide
CID 4930590

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide?
The IUPAC name of N-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide (CID 3316986) is N-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide.
What is the SMILES notation for N-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide?
The canonical SMILES for N-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide is Cc1cc(Br)c(OCc2ccc(C(=O)NN=C3CCCCC3)cc2)c(Br)c1.
What is the InChIKey of N-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide?
The InChIKey is XFVCQGISAMAFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2N2O2/c1-14-11-18(22)20(19(23)12-14)27-13-15-7-9-16(10-8-15)21(26)25-24-17-5-3-2-4-6-17/h7-12H,2-6,13H2,1H3,(H,25,26).
What are the key properties of N-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide?
N-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide has a molecular weight of 494.23 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide is sourced from PubChem (CID 3316986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).