4-(butanoylamino)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide

C16H18N4O2 — CID 135401449

IUPAC4-(butanoylamino)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
SMILESCCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc[nH]2)cc1
InChIInChI=1S/C16H18N4O2/c1-2-4-15(21)19-13-8-6-12(7-9-13)16(22)20-18-11-14-5-3-10-17-14/h3,5-11,17H,2,4H2,1H3,(H,19,21)(H,20,22)/b18-11+
InChIKeyMTTDOVPMVNGWCP-WOJGMQOQSA-N
MW298.35 g/mol
LogP2.52
Rot. Bonds6

About 4-(butanoylamino)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide

4-(butanoylamino)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide (PubChem CID 135401449) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 4-(butanoylamino)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name4-(butanoylamino)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
PubChem CID135401449
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name4-(butanoylamino)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
SMILESCCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc[nH]2)cc1
InChIInChI=1S/C16H18N4O2/c1-2-4-15(21)19-13-8-6-12(7-9-13)16(22)20-18-11-14-5-3-10-17-14/h3,5-11,17H,2,4H2,1H3,(H,19,21)(H,20,22)/b18-11+
InChIKeyMTTDOVPMVNGWCP-WOJGMQOQSA-N
XLogP2.52
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.52
H-Bond Donors ≤ 53
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-(butanoylamino)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
The IUPAC name of 4-(butanoylamino)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide (CID 135401449) is 4-(butanoylamino)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide.
What is the SMILES notation for 4-(butanoylamino)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
The canonical SMILES for 4-(butanoylamino)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide is CCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc[nH]2)cc1.
What is the InChIKey of 4-(butanoylamino)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
The InChIKey is MTTDOVPMVNGWCP-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-2-4-15(21)19-13-8-6-12(7-9-13)16(22)20-18-11-14-5-3-10-17-14/h3,5-11,17H,2,4H2,1H3,(H,19,21)(H,20,22)/b18-11+.
What are the key properties of 4-(butanoylamino)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide?
4-(butanoylamino)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide has a molecular weight of 298.35 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butanoylamino)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 135401449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).