N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide

C20H19N3O2 — CID 124545717

IUPACN-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide
SMILESCOc1ccc(-n2cccc2/C=N\NC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H19N3O2/c1-15-5-7-16(8-6-15)20(24)22-21-14-18-4-3-13-23(18)17-9-11-19(25-2)12-10-17/h3-14H,1-2H3,(H,22,24)/b21-14-
InChIKeyMDQBUWKDBQFDMF-STZFKDTASA-N
MW333.39 g/mol
LogP3.56
Rot. Bonds5

About N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide

N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide (PubChem CID 124545717) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide
PubChem CID124545717
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC NameN-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide
SMILESCOc1ccc(-n2cccc2/C=N\NC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H19N3O2/c1-15-5-7-16(8-6-15)20(24)22-21-14-18-4-3-13-23(18)17-9-11-19(25-2)12-10-17/h3-14H,1-2H3,(H,22,24)/b21-14-
InChIKeyMDQBUWKDBQFDMF-STZFKDTASA-N
XLogP3.56
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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

4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126239658
1-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4562034
4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 126029104
4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 3722683
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide
CID 50856591
3-methoxy-N-[(1-phenylpyrrol-2-yl)methylideneamino]naphthalene-2-carboxamide
CID 4685961
4-[2-[[(7-methoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 1283944
4-hydroxy-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]benzamide
CID 50857660
4-methoxy-N-[(3-methylphenyl)methylideneamino]benzamide
CID 913508
4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 6071882
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1001770
4-methoxy-N-[(Z)-(1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 50855117

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide?
The IUPAC name of N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide (CID 124545717) is N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide is COc1ccc(-n2cccc2/C=N\NC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide?
The InChIKey is MDQBUWKDBQFDMF-STZFKDTASA-N. The full InChI is InChI=1S/C20H19N3O2/c1-15-5-7-16(8-6-15)20(24)22-21-14-18-4-3-13-23(18)17-9-11-19(25-2)12-10-17/h3-14H,1-2H3,(H,22,24)/b21-14-.
What are the key properties of N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide?
N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide has a molecular weight of 333.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 124545717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).