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

C22H17BrI2N2O2 — CID 21380134

IUPACN-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccc(Br)cc3)c(I)c2)cc1
InChIInChI=1S/C22H17BrI2N2O2/c1-14-2-6-17(7-3-14)22(28)27-26-12-16-10-19(24)21(20(25)11-16)29-13-15-4-8-18(23)9-5-15/h2-12H,13H2,1H3,(H,27,28)/b26-12+
InChIKeyZDDOKJAIYMDLEM-RPPGKUMJSA-N
MW675.10 g/mol
LogP6.31
Rot. Bonds6

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

N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide (PubChem CID 21380134) has the molecular formula C22H17BrI2N2O2 and a molecular weight of 675.10 g/mol. Its IUPAC name is N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
PubChem CID21380134
Molecular FormulaC22H17BrI2N2O2
Molecular Weight675.10 g/mol
Exact Mass673.86
IUPAC NameN-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccc(Br)cc3)c(I)c2)cc1
InChIInChI=1S/C22H17BrI2N2O2/c1-14-2-6-17(7-3-14)22(28)27-26-12-16-10-19(24)21(20(25)11-16)29-13-15-4-8-18(23)9-5-15/h2-12H,13H2,1H3,(H,27,28)/b26-12+
InChIKeyZDDOKJAIYMDLEM-RPPGKUMJSA-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-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide
CID 126168030
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide
CID 3966612
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide
CID 3988801
N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-methylfuran-2-carboxamide
CID 21370349
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126197554
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126365368
N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 126368928
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide
CID 126060089
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
CID 21380130
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126324291
2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
CID 126057683
2-(4-bromophenyl)-N-[(Z)-(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19061261

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide?
The IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide (CID 21380134) is N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide?
The canonical SMILES for N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide is Cc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccc(Br)cc3)c(I)c2)cc1.
What is the InChIKey of N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide?
The InChIKey is ZDDOKJAIYMDLEM-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H17BrI2N2O2/c1-14-2-6-17(7-3-14)22(28)27-26-12-16-10-19(24)21(20(25)11-16)29-13-15-4-8-18(23)9-5-15/h2-12H,13H2,1H3,(H,27,28)/b26-12+.
What are the key properties of N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide?
N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-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-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 21380134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).