N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide

C18H19BrN4O — CID 92663448

IUPACN-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
SMILESCc1ccc(-n2c(C)c(Br)c(/C=N\NC(=O)CC#N)c2C)cc1C
InChIInChI=1S/C18H19BrN4O/c1-11-5-6-15(9-12(11)2)23-13(3)16(18(19)14(23)4)10-21-22-17(24)7-8-20/h5-6,9-10H,7H2,1-4H3,(H,22,24)/b21-10-
InChIKeyNXAQWSFFDJGVOT-FBHDLOMBSA-N
MW387.28 g/mol
LogP3.84
Rot. Bonds4

About N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide

N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide (PubChem CID 92663448) has the molecular formula C18H19BrN4O and a molecular weight of 387.28 g/mol. Its IUPAC name is N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
PubChem CID92663448
Molecular FormulaC18H19BrN4O
Molecular Weight387.28 g/mol
Exact Mass386.07
IUPAC NameN-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
SMILESCc1ccc(-n2c(C)c(Br)c(/C=N\NC(=O)CC#N)c2C)cc1C
InChIInChI=1S/C18H19BrN4O/c1-11-5-6-15(9-12(11)2)23-13(3)16(18(19)14(23)4)10-21-22-17(24)7-8-20/h5-6,9-10H,7H2,1-4H3,(H,22,24)/b21-10-
InChIKeyNXAQWSFFDJGVOT-FBHDLOMBSA-N
XLogP3.84
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 92663350
N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 92663332
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
CID 5443233
N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide
CID 92663452
2-cyano-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92850902
N-[(Z)-(4-bromo-2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
CID 92663450
N-[(Z)-[4-bromo-2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92663353
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2-cyanoacetamide
CID 5375065
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
N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-cyanoacetamide
CID 136918252
N-[(Z)-[4-bromo-1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 92663333
N-[(Z)-[4-bromo-2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 92663547

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide?
The IUPAC name of N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide (CID 92663448) is N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide.
What is the SMILES notation for N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide?
The canonical SMILES for N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide is Cc1ccc(-n2c(C)c(Br)c(/C=N\NC(=O)CC#N)c2C)cc1C.
What is the InChIKey of N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide?
The InChIKey is NXAQWSFFDJGVOT-FBHDLOMBSA-N. The full InChI is InChI=1S/C18H19BrN4O/c1-11-5-6-15(9-12(11)2)23-13(3)16(18(19)14(23)4)10-21-22-17(24)7-8-20/h5-6,9-10H,7H2,1-4H3,(H,22,24)/b21-10-.
What are the key properties of N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide?
N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide has a molecular weight of 387.28 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-bromo-1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide is sourced from PubChem (CID 92663448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).