N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C15H16ClN3O — CID 5346293

IUPACN-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCC(=O)N/N=C/c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C15H16ClN3O/c1-10-8-13(9-17-18-12(3)20)11(2)19(10)15-6-4-14(16)5-7-15/h4-9H,1-3H3,(H,18,20)/b17-9+
InChIKeyIWGCPUGPHYYYTR-RQZCQDPDSA-N
MW289.77 g/mol
LogP3.22
Rot. Bonds3

About N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 5346293) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound NameN-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID5346293
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC NameN-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCC(=O)N/N=C/c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C15H16ClN3O/c1-10-8-13(9-17-18-12(3)20)11(2)19(10)15-6-4-14(16)5-7-15/h4-9H,1-3H3,(H,18,20)/b17-9+
InChIKeyIWGCPUGPHYYYTR-RQZCQDPDSA-N
XLogP3.22
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 5346293) is N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is CC(=O)N/N=C/c1cc(C)n(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is IWGCPUGPHYYYTR-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-10-8-13(9-17-18-12(3)20)11(2)19(10)15-6-4-14(16)5-7-15/h4-9H,1-3H3,(H,18,20)/b17-9+.
What are the key properties of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 289.77 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 5346293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).