N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide

C22H26BrN3O5 — CID 3985919

IUPACN'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
SMILESCOc1ccccc1NC(=O)CCC(=O)NN=Cc1cc(Br)c(OC(C)C)c(OC)c1
InChIInChI=1S/C22H26BrN3O5/c1-14(2)31-22-16(23)11-15(12-19(22)30-4)13-24-26-21(28)10-9-20(27)25-17-7-5-6-8-18(17)29-3/h5-8,11-14H,9-10H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyLBMJZOVSKOVDJZ-UHFFFAOYSA-N
MW492.37 g/mol
LogP4.12
Rot. Bonds10

About N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide

N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide (PubChem CID 3985919) has the molecular formula C22H26BrN3O5 and a molecular weight of 492.37 g/mol. Its IUPAC name is N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
PubChem CID3985919
Molecular FormulaC22H26BrN3O5
Molecular Weight492.37 g/mol
Exact Mass491.11
IUPAC NameN'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
SMILESCOc1ccccc1NC(=O)CCC(=O)NN=Cc1cc(Br)c(OC(C)C)c(OC)c1
InChIInChI=1S/C22H26BrN3O5/c1-14(2)31-22-16(23)11-15(12-19(22)30-4)13-24-26-21(28)10-9-20(27)25-17-7-5-6-8-18(17)29-3/h5-8,11-14H,9-10H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyLBMJZOVSKOVDJZ-UHFFFAOYSA-N
XLogP4.12
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 54.12
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'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135606237
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3623426
N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 5094925
N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 4555276
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135684538
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3266884
N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 4002758
N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 3978746
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 110514781
N'-[(E)-(4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135788644
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4309242
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148839

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide?
The IUPAC name of N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide (CID 3985919) is N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide.
What is the SMILES notation for N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide?
The canonical SMILES for N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide is COc1ccccc1NC(=O)CCC(=O)NN=Cc1cc(Br)c(OC(C)C)c(OC)c1.
What is the InChIKey of N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide?
The InChIKey is LBMJZOVSKOVDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O5/c1-14(2)31-22-16(23)11-15(12-19(22)30-4)13-24-26-21(28)10-9-20(27)25-17-7-5-6-8-18(17)29-3/h5-8,11-14H,9-10H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide?
N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide has a molecular weight of 492.37 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide is sourced from PubChem (CID 3985919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).