N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide

C22H23N3O2 — CID 94838562

IUPACN-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\c2cc(C)n(-c3ccccc3C)c2C)cc1
InChIInChI=1S/C22H23N3O2/c1-15-7-5-6-8-21(15)25-16(2)13-19(17(25)3)14-23-24-22(26)18-9-11-20(27-4)12-10-18/h5-14H,1-4H3,(H,24,26)/b23-14-
InChIKeyGUSTXBSFJADJJC-UCQKPKSFSA-N
MW361.45 g/mol
LogP4.18
Rot. Bonds5

About N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide

N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide (PubChem CID 94838562) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide
PubChem CID94838562
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC NameN-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\c2cc(C)n(-c3ccccc3C)c2C)cc1
InChIInChI=1S/C22H23N3O2/c1-15-7-5-6-8-21(15)25-16(2)13-19(17(25)3)14-23-24-22(26)18-9-11-20(27-4)12-10-18/h5-14H,1-4H3,(H,24,26)/b23-14-
InChIKeyGUSTXBSFJADJJC-UCQKPKSFSA-N
XLogP4.18
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
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

N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126395826
N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838004
N-[(E)-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126009890
N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838001
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 92850813
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92659017
N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396091
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98100293
N-[(Z)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148754
propan-2-yl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 29148772
4-methoxy-N-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9231607
N-[(E)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 126006317

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide (CID 94838562) is N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide is COc1ccc(C(=O)N/N=C\c2cc(C)n(-c3ccccc3C)c2C)cc1.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide?
The InChIKey is GUSTXBSFJADJJC-UCQKPKSFSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-15-7-5-6-8-21(15)25-16(2)13-19(17(25)3)14-23-24-22(26)18-9-11-20(27-4)12-10-18/h5-14H,1-4H3,(H,24,26)/b23-14-.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide?
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide has a molecular weight of 361.45 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide is sourced from PubChem (CID 94838562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).