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

C22H19BrN4O — CID 2836475

IUPACN'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenylpyrrol-3-yl]-N,N-dimethylmethanimidamide
SMILESCc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C22H19BrN4O/c1-15-19(13-24)20(25-14-26(2)3)21(27(15)18-7-5-4-6-8-18)22(28)16-9-11-17(23)12-10-16/h4-12,14H,1-3H3/b25-14+
InChIKeyBTMBOLBHLKUBQE-AFUMVMLFSA-N
MW435.33 g/mol
LogP4.87
Rot. Bonds5

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

N'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenylpyrrol-3-yl]-N,N-dimethylmethanimidamide (PubChem CID 2836475) has the molecular formula C22H19BrN4O and a molecular weight of 435.33 g/mol. Its IUPAC name is N'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenylpyrrol-3-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenylpyrrol-3-yl]-N,N-dimethylmethanimidamide
PubChem CID2836475
Molecular FormulaC22H19BrN4O
Molecular Weight435.33 g/mol
Exact Mass434.07
IUPAC NameN'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenylpyrrol-3-yl]-N,N-dimethylmethanimidamide
SMILESCc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C22H19BrN4O/c1-15-19(13-24)20(25-14-26(2)3)21(27(15)18-7-5-4-6-8-18)22(28)16-9-11-17(23)12-10-16/h4-12,14H,1-3H3/b25-14+
InChIKeyBTMBOLBHLKUBQE-AFUMVMLFSA-N
XLogP4.87
TPSA61.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 54.87
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-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenylpyrrol-3-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenylpyrrol-3-yl]-N,N-dimethylmethanimidamide (CID 2836475) is N'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenylpyrrol-3-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenylpyrrol-3-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenylpyrrol-3-yl]-N,N-dimethylmethanimidamide is Cc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccc(Br)cc2)n1-c1ccccc1.
What is the InChIKey of N'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenylpyrrol-3-yl]-N,N-dimethylmethanimidamide?
The InChIKey is BTMBOLBHLKUBQE-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H19BrN4O/c1-15-19(13-24)20(25-14-26(2)3)21(27(15)18-7-5-4-6-8-18)22(28)16-9-11-17(23)12-10-16/h4-12,14H,1-3H3/b25-14+.
What are the key properties of N'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenylpyrrol-3-yl]-N,N-dimethylmethanimidamide?
N'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenylpyrrol-3-yl]-N,N-dimethylmethanimidamide has a molecular weight of 435.33 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenylpyrrol-3-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 2836475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).