4-acetyl-3,5-dimethyl-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide

C17H19N3O2 — CID 56659633

IUPAC4-acetyl-3,5-dimethyl-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2ccc(C)cc2)c1C
InChIInChI=1S/C17H19N3O2/c1-10-5-7-14(8-6-10)9-18-20-17(22)16-11(2)15(13(4)21)12(3)19-16/h5-9,19H,1-4H3,(H,20,22)/b18-9+
InChIKeyDOWBEDCSRVOFSH-GIJQJNRQSA-N
MW297.36 g/mol
LogP2.91
Rot. Bonds4

About 4-acetyl-3,5-dimethyl-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide

4-acetyl-3,5-dimethyl-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 56659633) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID56659633
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name4-acetyl-3,5-dimethyl-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2ccc(C)cc2)c1C
InChIInChI=1S/C17H19N3O2/c1-10-5-7-14(8-6-10)9-18-20-17(22)16-11(2)15(13(4)21)12(3)19-16/h5-9,19H,1-4H3,(H,20,22)/b18-9+
InChIKeyDOWBEDCSRVOFSH-GIJQJNRQSA-N
XLogP2.91
TPSA74.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dimethyl-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide (CID 56659633) is 4-acetyl-3,5-dimethyl-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2ccc(C)cc2)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is DOWBEDCSRVOFSH-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-10-5-7-14(8-6-10)9-18-20-17(22)16-11(2)15(13(4)21)12(3)19-16/h5-9,19H,1-4H3,(H,20,22)/b18-9+.
What are the key properties of 4-acetyl-3,5-dimethyl-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
4-acetyl-3,5-dimethyl-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 297.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 56659633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).