N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide

C22H29BrN4O — CID 126384417

IUPACN-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide
SMILESCc1ccc(-n2c(C)cc(/C=N\NC(=O)CNC3CCCCC3)c2C)cc1Br
InChIInChI=1S/C22H29BrN4O/c1-15-9-10-20(12-21(15)23)27-16(2)11-18(17(27)3)13-25-26-22(28)14-24-19-7-5-4-6-8-19/h9-13,19,24H,4-8,14H2,1-3H3,(H,26,28)/b25-13-
InChIKeyZZJGMNJHVWVCKS-MXAYSNPKSA-N
MW445.41 g/mol
LogP4.54
Rot. Bonds6

About N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide

N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide (PubChem CID 126384417) has the molecular formula C22H29BrN4O and a molecular weight of 445.41 g/mol. Its IUPAC name is N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide
PubChem CID126384417
Molecular FormulaC22H29BrN4O
Molecular Weight445.41 g/mol
Exact Mass444.15
IUPAC NameN-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide
SMILESCc1ccc(-n2c(C)cc(/C=N\NC(=O)CNC3CCCCC3)c2C)cc1Br
InChIInChI=1S/C22H29BrN4O/c1-15-9-10-20(12-21(15)23)27-16(2)11-18(17(27)3)13-25-26-22(28)14-24-19-7-5-4-6-8-19/h9-13,19,24H,4-8,14H2,1-3H3,(H,26,28)/b25-13-
InChIKeyZZJGMNJHVWVCKS-MXAYSNPKSA-N
XLogP4.54
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(cyclohexylamino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126382764
N-[(Z)-(3-bromo-4-methylphenyl)methylideneamino]-2-(cyclohexylamino)acetamide
CID 126381594
2-(cyclohexylamino)-N-[(Z)-[1-(2-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126381845
N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126366967
N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide
CID 3937607
2-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17245346
N-cyclohexyl-N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide
CID 94837314
N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 21370610
N-(3-bromo-4-methylphenyl)-2-(cyclohexylamino)acetamide
CID 108993617
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658994
5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 21370795
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 126373772

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide?
The IUPAC name of N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide (CID 126384417) is N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide.
What is the SMILES notation for N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide?
The canonical SMILES for N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide is Cc1ccc(-n2c(C)cc(/C=N\NC(=O)CNC3CCCCC3)c2C)cc1Br.
What is the InChIKey of N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide?
The InChIKey is ZZJGMNJHVWVCKS-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H29BrN4O/c1-15-9-10-20(12-21(15)23)27-16(2)11-18(17(27)3)13-25-26-22(28)14-24-19-7-5-4-6-8-19/h9-13,19,24H,4-8,14H2,1-3H3,(H,26,28)/b25-13-.
What are the key properties of N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide?
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide has a molecular weight of 445.41 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide is sourced from PubChem (CID 126384417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).