N'-(2-benzoyl-4-cyano-5-methyl-1-phenylpyrrol-3-yl)-N,N-dimethylmethanimidamide

C22H20N4O — CID 2836474

IUPACN'-(2-benzoyl-4-cyano-5-methyl-1-phenylpyrrol-3-yl)-N,N-dimethylmethanimidamide
SMILESCc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C22H20N4O/c1-16-19(14-23)20(24-15-25(2)3)21(22(27)17-10-6-4-7-11-17)26(16)18-12-8-5-9-13-18/h4-13,15H,1-3H3/b24-15+
InChIKeyMVBJOPWPBCBGEK-BUVRLJJBSA-N
MW356.43 g/mol
LogP4.11
Rot. Bonds5

About N'-(2-benzoyl-4-cyano-5-methyl-1-phenylpyrrol-3-yl)-N,N-dimethylmethanimidamide

N'-(2-benzoyl-4-cyano-5-methyl-1-phenylpyrrol-3-yl)-N,N-dimethylmethanimidamide (PubChem CID 2836474) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is N'-(2-benzoyl-4-cyano-5-methyl-1-phenylpyrrol-3-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(2-benzoyl-4-cyano-5-methyl-1-phenylpyrrol-3-yl)-N,N-dimethylmethanimidamide
PubChem CID2836474
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC NameN'-(2-benzoyl-4-cyano-5-methyl-1-phenylpyrrol-3-yl)-N,N-dimethylmethanimidamide
SMILESCc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C22H20N4O/c1-16-19(14-23)20(24-15-25(2)3)21(22(27)17-10-6-4-7-11-17)26(16)18-12-8-5-9-13-18/h4-13,15H,1-3H3/b24-15+
InChIKeyMVBJOPWPBCBGEK-BUVRLJJBSA-N
XLogP4.11
TPSA61.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N'-(2-benzoyl-4-cyano-5-methyl-1-phenylpyrrol-3-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(2-benzoyl-4-cyano-5-methyl-1-phenylpyrrol-3-yl)-N,N-dimethylmethanimidamide (CID 2836474) is N'-(2-benzoyl-4-cyano-5-methyl-1-phenylpyrrol-3-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(2-benzoyl-4-cyano-5-methyl-1-phenylpyrrol-3-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(2-benzoyl-4-cyano-5-methyl-1-phenylpyrrol-3-yl)-N,N-dimethylmethanimidamide is Cc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccccc2)n1-c1ccccc1.
What is the InChIKey of N'-(2-benzoyl-4-cyano-5-methyl-1-phenylpyrrol-3-yl)-N,N-dimethylmethanimidamide?
The InChIKey is MVBJOPWPBCBGEK-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H20N4O/c1-16-19(14-23)20(24-15-25(2)3)21(22(27)17-10-6-4-7-11-17)26(16)18-12-8-5-9-13-18/h4-13,15H,1-3H3/b24-15+.
What are the key properties of N'-(2-benzoyl-4-cyano-5-methyl-1-phenylpyrrol-3-yl)-N,N-dimethylmethanimidamide?
N'-(2-benzoyl-4-cyano-5-methyl-1-phenylpyrrol-3-yl)-N,N-dimethylmethanimidamide has a molecular weight of 356.43 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-benzoyl-4-cyano-5-methyl-1-phenylpyrrol-3-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 2836474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).