N'-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(pyridin-2-ylmethyl)oxamide

C21H21N5O2 — CID 6876772

IUPACN'-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(pyridin-2-ylmethyl)oxamide
SMILESCc1cc(/C=N/NC(=O)C(=O)NCc2ccccn2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H21N5O2/c1-15-12-17(16(2)26(15)19-9-4-3-5-10-19)13-24-25-21(28)20(27)23-14-18-8-6-7-11-22-18/h3-13H,14H2,1-2H3,(H,23,27)(H,25,28)/b24-13+
InChIKeyICMOKENNPRPTOP-ZMOGYAJESA-N
MW375.43 g/mol
LogP2.26
Rot. Bonds5

About N'-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(pyridin-2-ylmethyl)oxamide

N'-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(pyridin-2-ylmethyl)oxamide (PubChem CID 6876772) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N'-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(pyridin-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(pyridin-2-ylmethyl)oxamide
PubChem CID6876772
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC NameN'-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(pyridin-2-ylmethyl)oxamide
SMILESCc1cc(/C=N/NC(=O)C(=O)NCc2ccccn2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H21N5O2/c1-15-12-17(16(2)26(15)19-9-4-3-5-10-19)13-24-25-21(28)20(27)23-14-18-8-6-7-11-22-18/h3-13H,14H2,1-2H3,(H,23,27)(H,25,28)/b24-13+
InChIKeyICMOKENNPRPTOP-ZMOGYAJESA-N
XLogP2.26
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(pyridin-2-ylmethyl)oxamide?
The IUPAC name of N'-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(pyridin-2-ylmethyl)oxamide (CID 6876772) is N'-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(pyridin-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(pyridin-2-ylmethyl)oxamide?
The canonical SMILES for N'-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(pyridin-2-ylmethyl)oxamide is Cc1cc(/C=N/NC(=O)C(=O)NCc2ccccn2)c(C)n1-c1ccccc1.
What is the InChIKey of N'-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(pyridin-2-ylmethyl)oxamide?
The InChIKey is ICMOKENNPRPTOP-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H21N5O2/c1-15-12-17(16(2)26(15)19-9-4-3-5-10-19)13-24-25-21(28)20(27)23-14-18-8-6-7-11-22-18/h3-13H,14H2,1-2H3,(H,23,27)(H,25,28)/b24-13+.
What are the key properties of N'-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(pyridin-2-ylmethyl)oxamide?
N'-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(pyridin-2-ylmethyl)oxamide has a molecular weight of 375.43 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(pyridin-2-ylmethyl)oxamide is sourced from PubChem (CID 6876772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).