N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide

C14H16N6O2 — CID 136826339

IUPACN-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide
SMILESO=C(CCC(=O)N/N=C/c1ccc[nH]1)N/N=C\c1ccc[nH]1
InChIInChI=1S/C14H16N6O2/c21-13(19-17-9-11-3-1-7-15-11)5-6-14(22)20-18-10-12-4-2-8-16-12/h1-4,7-10,15-16H,5-6H2,(H,19,21)(H,20,22)/b17-9-,18-10+
InChIKeyXYTSLSHKEOZPMM-BUOZRGFLSA-N
MW300.32 g/mol
LogP0.72
Rot. Bonds7

About N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide

N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide (PubChem CID 136826339) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide.

Molecular Properties

Compound NameN-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide
PubChem CID136826339
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC NameN-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide
SMILESO=C(CCC(=O)N/N=C/c1ccc[nH]1)N/N=C\c1ccc[nH]1
InChIInChI=1S/C14H16N6O2/c21-13(19-17-9-11-3-1-7-15-11)5-6-14(22)20-18-10-12-4-2-8-16-12/h1-4,7-10,15-16H,5-6H2,(H,19,21)(H,20,22)/b17-9-,18-10+
InChIKeyXYTSLSHKEOZPMM-BUOZRGFLSA-N
XLogP0.72
TPSA114.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.72
H-Bond Donors ≤ 54
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-(1H-pyrrol-2-ylmethylideneamino)pentanamide
CID 4048770
N-[(E)-1H-pyrrol-2-ylmethylideneamino]hexanamide
CID 135716593
N-(1H-pyrrol-2-ylmethylideneamino)decanamide
CID 4196902
2-anilino-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 135641150
methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
CID 135644237
2-(4-methoxyphenyl)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
CID 969187
2-benzylsulfanyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 135645780
N-(1H-pyrrol-2-ylmethylideneamino)cyclopropanecarboxamide
CID 4548448
2-(2,6-dimethylphenoxy)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 136661504
2-(2,6-dimethylphenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 135588975
2-(4-methoxyphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
CID 914097
N-(1H-pyrrol-2-ylmethylideneamino)-2-(2,4,6-trichlorophenoxy)acetamide
CID 137139966

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide?
The IUPAC name of N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide (CID 136826339) is N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide.
What is the SMILES notation for N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide?
The canonical SMILES for N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide is O=C(CCC(=O)N/N=C/c1ccc[nH]1)N/N=C\c1ccc[nH]1.
What is the InChIKey of N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide?
The InChIKey is XYTSLSHKEOZPMM-BUOZRGFLSA-N. The full InChI is InChI=1S/C14H16N6O2/c21-13(19-17-9-11-3-1-7-15-11)5-6-14(22)20-18-10-12-4-2-8-16-12/h1-4,7-10,15-16H,5-6H2,(H,19,21)(H,20,22)/b17-9-,18-10+.
What are the key properties of N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide?
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide has a molecular weight of 300.32 g/mol, XLogP of 0.72, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide is sourced from PubChem (CID 136826339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).