N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

C21H26BrN3O3 — CID 92663507

IUPACN-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCc1cccc(C)c1-n1c(C)c(Br)c(/C=N\NC(=O)CC2(C)OCCO2)c1C
InChIInChI=1S/C21H26BrN3O3/c1-13-7-6-8-14(2)20(13)25-15(3)17(19(22)16(25)4)12-23-24-18(26)11-21(5)27-9-10-28-21/h6-8,12H,9-11H2,1-5H3,(H,24,26)/b23-12-
InChIKeyMCAITWOOAZNVHW-FMCGGJTJSA-N
MW448.36 g/mol
LogP4.08
Rot. Bonds5

About N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (PubChem CID 92663507) has the molecular formula C21H26BrN3O3 and a molecular weight of 448.36 g/mol. Its IUPAC name is N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
PubChem CID92663507
Molecular FormulaC21H26BrN3O3
Molecular Weight448.36 g/mol
Exact Mass447.12
IUPAC NameN-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCc1cccc(C)c1-n1c(C)c(Br)c(/C=N\NC(=O)CC2(C)OCCO2)c1C
InChIInChI=1S/C21H26BrN3O3/c1-13-7-6-8-14(2)20(13)25-15(3)17(19(22)16(25)4)12-23-24-18(26)11-21(5)27-9-10-28-21/h6-8,12H,9-11H2,1-5H3,(H,24,26)/b23-12-
InChIKeyMCAITWOOAZNVHW-FMCGGJTJSA-N
XLogP4.08
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(4-chlorophenyl)sulfanylpropanamide
CID 92663587
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 5427695
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5392256
N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 94837993
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 1117106
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 136713309
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 1362925
N-[(Z)-(4-cyanophenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 5394099
methyl 4-[[[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]hydrazinylidene]methyl]benzoate
CID 762041
N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxan-2-yl)acetamide
CID 5436158
N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
CID 92663448
N-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
CID 92663450

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The IUPAC name of N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (CID 92663507) is N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.
What is the SMILES notation for N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The canonical SMILES for N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is Cc1cccc(C)c1-n1c(C)c(Br)c(/C=N\NC(=O)CC2(C)OCCO2)c1C.
What is the InChIKey of N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The InChIKey is MCAITWOOAZNVHW-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H26BrN3O3/c1-13-7-6-8-14(2)20(13)25-15(3)17(19(22)16(25)4)12-23-24-18(26)11-21(5)27-9-10-28-21/h6-8,12H,9-11H2,1-5H3,(H,24,26)/b23-12-.
What are the key properties of N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide has a molecular weight of 448.36 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is sourced from PubChem (CID 92663507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).