N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-methylbenzamide

C15H17N3O — CID 135729378

IUPACN-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-methylbenzamide
SMILESCc1cc(/C=N/NC(=O)c2ccccc2C)c(C)[nH]1
InChIInChI=1S/C15H17N3O/c1-10-6-4-5-7-14(10)15(19)18-16-9-13-8-11(2)17-12(13)3/h4-9,17H,1-3H3,(H,18,19)/b16-9+
InChIKeyKPYLYRMEPDQBLU-CXUHLZMHSA-N
MW255.32 g/mol
LogP2.70
Rot. Bonds3

About N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-methylbenzamide

N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-methylbenzamide (PubChem CID 135729378) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-methylbenzamide
PubChem CID135729378
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC NameN-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-methylbenzamide
SMILESCc1cc(/C=N/NC(=O)c2ccccc2C)c(C)[nH]1
InChIInChI=1S/C15H17N3O/c1-10-6-4-5-7-14(10)15(19)18-16-9-13-8-11(2)17-12(13)3/h4-9,17H,1-3H3,(H,18,19)/b16-9+
InChIKeyKPYLYRMEPDQBLU-CXUHLZMHSA-N
XLogP2.70
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylbenzamide
CID 719568
N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135739412
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-methylbenzamide
CID 5404066
N-[(2-chloro-4-fluorophenyl)methylideneamino]-2-methylbenzamide
CID 4980851
2-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 5405615
2-hydroxy-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide
CID 5392167
2-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5418279
2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135688246
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-methylbenzamide
CID 6042268
N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylbenzamide
CID 137069281
2-chloro-N-[(2-methylphenyl)methylideneamino]benzamide
CID 775121
N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-5-(phenoxymethyl)furan-2-carboxamide
CID 135729375

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-methylbenzamide?
The IUPAC name of N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-methylbenzamide (CID 135729378) is N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-methylbenzamide.
What is the SMILES notation for N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-methylbenzamide?
The canonical SMILES for N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-methylbenzamide is Cc1cc(/C=N/NC(=O)c2ccccc2C)c(C)[nH]1.
What is the InChIKey of N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-methylbenzamide?
The InChIKey is KPYLYRMEPDQBLU-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H17N3O/c1-10-6-4-5-7-14(10)15(19)18-16-9-13-8-11(2)17-12(13)3/h4-9,17H,1-3H3,(H,18,19)/b16-9+.
What are the key properties of N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-methylbenzamide?
N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-methylbenzamide has a molecular weight of 255.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-methylbenzamide is sourced from PubChem (CID 135729378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).