N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide

C22H17BrI2N2O2 — CID 3966612

IUPACN-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide
SMILESCc1cccc(C(=O)NN=Cc2cc(I)c(OCc3ccc(Br)cc3)c(I)c2)c1
InChIInChI=1S/C22H17BrI2N2O2/c1-14-3-2-4-17(9-14)22(28)27-26-12-16-10-19(24)21(20(25)11-16)29-13-15-5-7-18(23)8-6-15/h2-12H,13H2,1H3,(H,27,28)
InChIKeyLABQSXUMBRRKRM-UHFFFAOYSA-N
MW675.10 g/mol
LogP6.31
Rot. Bonds6

About N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide

N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide (PubChem CID 3966612) has the molecular formula C22H17BrI2N2O2 and a molecular weight of 675.10 g/mol. Its IUPAC name is N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide
PubChem CID3966612
Molecular FormulaC22H17BrI2N2O2
Molecular Weight675.10 g/mol
Exact Mass673.86
IUPAC NameN-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide
SMILESCc1cccc(C(=O)NN=Cc2cc(I)c(OCc3ccc(Br)cc3)c(I)c2)c1
InChIInChI=1S/C22H17BrI2N2O2/c1-14-3-2-4-17(9-14)22(28)27-26-12-16-10-19(24)21(20(25)11-16)29-13-15-5-7-18(23)8-6-15/h2-12H,13H2,1H3,(H,27,28)
InChIKeyLABQSXUMBRRKRM-UHFFFAOYSA-N
XLogP6.31
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.10
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
CID 21380134
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide
CID 126168030
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide
CID 126274414
N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-methylfuran-2-carboxamide
CID 21370349
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide
CID 3988801
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126324291
2-(4-bromophenyl)-N-[(Z)-(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19061261
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide
CID 126060089
5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375861
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126197554
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126329427
2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
CID 126057683

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide?
The IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide (CID 3966612) is N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide.
What is the SMILES notation for N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide?
The canonical SMILES for N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide is Cc1cccc(C(=O)NN=Cc2cc(I)c(OCc3ccc(Br)cc3)c(I)c2)c1.
What is the InChIKey of N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide?
The InChIKey is LABQSXUMBRRKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrI2N2O2/c1-14-3-2-4-17(9-14)22(28)27-26-12-16-10-19(24)21(20(25)11-16)29-13-15-5-7-18(23)8-6-15/h2-12H,13H2,1H3,(H,27,28).
What are the key properties of N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide?
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide has a molecular weight of 675.10 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide is sourced from PubChem (CID 3966612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).