N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide

C21H22N4O — CID 957299

IUPACN-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide
SMILESCCc1ccc(-n2c(C)cc(C=NNC(=O)c3ccccn3)c2C)cc1
InChIInChI=1S/C21H22N4O/c1-4-17-8-10-19(11-9-17)25-15(2)13-18(16(25)3)14-23-24-21(26)20-7-5-6-12-22-20/h5-14H,4H2,1-3H3,(H,24,26)
InChIKeyIFQLRZMCKNSNOP-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.82
Rot. Bonds5

About N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide

N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide (PubChem CID 957299) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide
PubChem CID957299
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC NameN-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide
SMILESCCc1ccc(-n2c(C)cc(C=NNC(=O)c3ccccn3)c2C)cc1
InChIInChI=1S/C21H22N4O/c1-4-17-8-10-19(11-9-17)25-15(2)13-18(16(25)3)14-23-24-21(26)20-7-5-6-12-22-20/h5-14H,4H2,1-3H3,(H,24,26)
InChIKeyIFQLRZMCKNSNOP-UHFFFAOYSA-N
XLogP3.82
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.82
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-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 5347313
N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 878941
N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 3414737
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide
CID 92851030
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98058706
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 126033196
N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]pyridine-4-carboxamide
CID 126252152
N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126366967
4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126196070
4-(benzylsulfanylmethyl)-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 92851065

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide?
The IUPAC name of N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide (CID 957299) is N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide.
What is the SMILES notation for N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide?
The canonical SMILES for N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide is CCc1ccc(-n2c(C)cc(C=NNC(=O)c3ccccn3)c2C)cc1.
What is the InChIKey of N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide?
The InChIKey is IFQLRZMCKNSNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-4-17-8-10-19(11-9-17)25-15(2)13-18(16(25)3)14-23-24-21(26)20-7-5-6-12-22-20/h5-14H,4H2,1-3H3,(H,24,26).
What are the key properties of N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide?
N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 957299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).