4-(1-aminoethylideneamino)-N-(1-formylpyrrolidin-3-yl)benzamide

C14H18N4O2 — CID 54501968

IUPAC4-(1-aminoethylideneamino)-N-(1-formylpyrrolidin-3-yl)benzamide
SMILESC/C(N)=N\c1ccc(C(=O)NC2CCN(C=O)C2)cc1
InChIInChI=1S/C14H18N4O2/c1-10(15)16-12-4-2-11(3-5-12)14(20)17-13-6-7-18(8-13)9-19/h2-5,9,13H,6-8H2,1H3,(H2,15,16)(H,17,20)
InChIKeyYDBGBHMNGBWPGE-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.66
Rot. Bonds4

About 4-(1-aminoethylideneamino)-N-(1-formylpyrrolidin-3-yl)benzamide

4-(1-aminoethylideneamino)-N-(1-formylpyrrolidin-3-yl)benzamide (PubChem CID 54501968) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-(1-aminoethylideneamino)-N-(1-formylpyrrolidin-3-yl)benzamide.

Molecular Properties

Compound Name4-(1-aminoethylideneamino)-N-(1-formylpyrrolidin-3-yl)benzamide
PubChem CID54501968
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name4-(1-aminoethylideneamino)-N-(1-formylpyrrolidin-3-yl)benzamide
SMILESC/C(N)=N\c1ccc(C(=O)NC2CCN(C=O)C2)cc1
InChIInChI=1S/C14H18N4O2/c1-10(15)16-12-4-2-11(3-5-12)14(20)17-13-6-7-18(8-13)9-19/h2-5,9,13H,6-8H2,1H3,(H2,15,16)(H,17,20)
InChIKeyYDBGBHMNGBWPGE-UHFFFAOYSA-N
XLogP0.66
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethylideneamino)-N-(1-formylpyrrolidin-3-yl)benzamide?
The IUPAC name of 4-(1-aminoethylideneamino)-N-(1-formylpyrrolidin-3-yl)benzamide (CID 54501968) is 4-(1-aminoethylideneamino)-N-(1-formylpyrrolidin-3-yl)benzamide.
What is the SMILES notation for 4-(1-aminoethylideneamino)-N-(1-formylpyrrolidin-3-yl)benzamide?
The canonical SMILES for 4-(1-aminoethylideneamino)-N-(1-formylpyrrolidin-3-yl)benzamide is C/C(N)=N\c1ccc(C(=O)NC2CCN(C=O)C2)cc1.
What is the InChIKey of 4-(1-aminoethylideneamino)-N-(1-formylpyrrolidin-3-yl)benzamide?
The InChIKey is YDBGBHMNGBWPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10(15)16-12-4-2-11(3-5-12)14(20)17-13-6-7-18(8-13)9-19/h2-5,9,13H,6-8H2,1H3,(H2,15,16)(H,17,20).
What are the key properties of 4-(1-aminoethylideneamino)-N-(1-formylpyrrolidin-3-yl)benzamide?
4-(1-aminoethylideneamino)-N-(1-formylpyrrolidin-3-yl)benzamide has a molecular weight of 274.32 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethylideneamino)-N-(1-formylpyrrolidin-3-yl)benzamide is sourced from PubChem (CID 54501968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).