N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide

C20H22BrN3O5 — CID 6144716

IUPACN-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
SMILESCOc1cc(/C=N\NC(=O)CCC(=O)Nc2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C20H22BrN3O5/c1-27-16-10-13(11-17(28-2)20(16)29-3)12-22-24-19(26)9-8-18(25)23-15-6-4-14(21)5-7-15/h4-7,10-12H,8-9H2,1-3H3,(H,23,25)(H,24,26)/b22-12-
InChIKeyJMLRLDNWOODMQR-UUYOSTAYSA-N
MW464.32 g/mol
LogP3.34
Rot. Bonds9

About N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide

N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide (PubChem CID 6144716) has the molecular formula C20H22BrN3O5 and a molecular weight of 464.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
PubChem CID6144716
Molecular FormulaC20H22BrN3O5
Molecular Weight464.32 g/mol
Exact Mass463.07
IUPAC NameN-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
SMILESCOc1cc(/C=N\NC(=O)CCC(=O)Nc2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C20H22BrN3O5/c1-27-16-10-13(11-17(28-2)20(16)29-3)12-22-24-19(26)9-8-18(25)23-15-6-4-14(21)5-7-15/h4-7,10-12H,8-9H2,1-3H3,(H,23,25)(H,24,26)/b22-12-
InChIKeyJMLRLDNWOODMQR-UUYOSTAYSA-N
XLogP3.34
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4540205
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]hexanediamide
CID 6152520
N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide
CID 3954726
N,N'-bis[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]heptanediamide
CID 6113773
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]nonanediamide
CID 98542039
N'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4210706
N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
CID 3813231
N-(4-bromophenyl)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]pentanediamide
CID 126271169
N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3264941
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3966559
N-(4-bromophenyl)-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pentanediamide
CID 136734104
N-(4-bromophenyl)-N'-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]butanediamide
CID 5016770

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide (CID 6144716) is N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide is COc1cc(/C=N\NC(=O)CCC(=O)Nc2ccc(Br)cc2)cc(OC)c1OC.
What is the InChIKey of N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide?
The InChIKey is JMLRLDNWOODMQR-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H22BrN3O5/c1-27-16-10-13(11-17(28-2)20(16)29-3)12-22-24-19(26)9-8-18(25)23-15-6-4-14(21)5-7-15/h4-7,10-12H,8-9H2,1-3H3,(H,23,25)(H,24,26)/b22-12-.
What are the key properties of N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide?
N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide has a molecular weight of 464.32 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 6144716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).