N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

C22H23N3O — CID 126009890

IUPACN-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1cccc(-n2c(C)cc(/C=N/NC(=O)c3ccccc3)c2C)c1C
InChIInChI=1S/C22H23N3O/c1-15-9-8-12-21(17(15)3)25-16(2)13-20(18(25)4)14-23-24-22(26)19-10-6-5-7-11-19/h5-14H,1-4H3,(H,24,26)/b23-14+
InChIKeyZDVDDHQPJSALRZ-OEAKJJBVSA-N
MW345.45 g/mol
LogP4.47
Rot. Bonds4

About N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 126009890) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
PubChem CID126009890
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC NameN-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1cccc(-n2c(C)cc(/C=N/NC(=O)c3ccccc3)c2C)c1C
InChIInChI=1S/C22H23N3O/c1-15-9-8-12-21(17(15)3)25-16(2)13-20(18(25)4)14-23-24-22(26)19-10-6-5-7-11-19/h5-14H,1-4H3,(H,24,26)/b23-14+
InChIKeyZDVDDHQPJSALRZ-OEAKJJBVSA-N
XLogP4.47
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838562
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 9073069
2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126216477
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 92851101
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 92851150
(E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 16769598
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide
CID 92851030
methyl 3-[3-[[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 1285785
2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide
CID 29147022
(2R)-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 92850830
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92659017

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (CID 126009890) is N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is Cc1cccc(-n2c(C)cc(/C=N/NC(=O)c3ccccc3)c2C)c1C.
What is the InChIKey of N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is ZDVDDHQPJSALRZ-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H23N3O/c1-15-9-8-12-21(17(15)3)25-16(2)13-20(18(25)4)14-23-24-22(26)19-10-6-5-7-11-19/h5-14H,1-4H3,(H,24,26)/b23-14+.
What are the key properties of N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 345.45 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 126009890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).