N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide

C23H25BrN4O4 — CID 6020701

IUPACN-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide
SMILESCOc1cccc(OCC(=O)N/N=C\c2ccc(OC)c(Cn3nc(C)c(Br)c3C)c2)c1
InChIInChI=1S/C23H25BrN4O4/c1-15-23(24)16(2)28(27-15)13-18-10-17(8-9-21(18)31-4)12-25-26-22(29)14-32-20-7-5-6-19(11-20)30-3/h5-12H,13-14H2,1-4H3,(H,26,29)/b25-12-
InChIKeyHTUCROUTNDSNEJ-ROTLSHHCSA-N
MW501.38 g/mol
LogP3.86
Rot. Bonds9

About N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide

N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide (PubChem CID 6020701) has the molecular formula C23H25BrN4O4 and a molecular weight of 501.38 g/mol. Its IUPAC name is N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide
PubChem CID6020701
Molecular FormulaC23H25BrN4O4
Molecular Weight501.38 g/mol
Exact Mass500.11
IUPAC NameN-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide
SMILESCOc1cccc(OCC(=O)N/N=C\c2ccc(OC)c(Cn3nc(C)c(Br)c3C)c2)c1
InChIInChI=1S/C23H25BrN4O4/c1-15-23(24)16(2)28(27-15)13-18-10-17(8-9-21(18)31-4)12-25-26-22(29)14-32-20-7-5-6-19(11-20)30-3/h5-12H,13-14H2,1-4H3,(H,26,29)/b25-12-
InChIKeyHTUCROUTNDSNEJ-ROTLSHHCSA-N
XLogP3.86
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 5454100
N-[(E)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 46495342
N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 3537436
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19661509
N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline
CID 6114960
N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-(3-methoxyphenoxy)acetamide
CID 19208653
[4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4319269
2-(2-chlorophenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide
CID 5431797
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(3-ethylphenoxy)acetamide
CID 19182426
4-[(E)-[[2-(3-methoxyphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19208670
2-(3-bromophenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135533115
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-methoxyphenoxy)acetamide
CID 135805040

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide?
The IUPAC name of N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide (CID 6020701) is N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide?
The canonical SMILES for N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide is COc1cccc(OCC(=O)N/N=C\c2ccc(OC)c(Cn3nc(C)c(Br)c3C)c2)c1.
What is the InChIKey of N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide?
The InChIKey is HTUCROUTNDSNEJ-ROTLSHHCSA-N. The full InChI is InChI=1S/C23H25BrN4O4/c1-15-23(24)16(2)28(27-15)13-18-10-17(8-9-21(18)31-4)12-25-26-22(29)14-32-20-7-5-6-19(11-20)30-3/h5-12H,13-14H2,1-4H3,(H,26,29)/b25-12-.
What are the key properties of N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide?
N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide has a molecular weight of 501.38 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide is sourced from PubChem (CID 6020701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).