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

C23H25ClN4O — CID 3414737

IUPACN-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-chloropyridine-3-carboxamide
SMILESCCCCc1ccc(-n2c(C)cc(C=NNC(=O)c3cccnc3Cl)c2C)cc1
InChIInChI=1S/C23H25ClN4O/c1-4-5-7-18-9-11-20(12-10-18)28-16(2)14-19(17(28)3)15-26-27-23(29)21-8-6-13-25-22(21)24/h6,8-15H,4-5,7H2,1-3H3,(H,27,29)
InChIKeyRPXMKSFSZYTXIL-UHFFFAOYSA-N
MW408.93 g/mol
LogP5.25
Rot. Bonds7

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

N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-chloropyridine-3-carboxamide (PubChem CID 3414737) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-chloropyridine-3-carboxamide
PubChem CID3414737
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC NameN-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-chloropyridine-3-carboxamide
SMILESCCCCc1ccc(-n2c(C)cc(C=NNC(=O)c3cccnc3Cl)c2C)cc1
InChIInChI=1S/C23H25ClN4O/c1-4-5-7-18-9-11-20(12-10-18)28-16(2)14-19(17(28)3)15-26-27-23(29)21-8-6-13-25-22(21)24/h6,8-15H,4-5,7H2,1-3H3,(H,27,29)
InChIKeyRPXMKSFSZYTXIL-UHFFFAOYSA-N
XLogP5.25
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide
CID 957299
N-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-chloropyridine-3-carboxamide
CID 5041390
N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide
CID 19060999
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]-5-nitro-1-benzothiophene-2-carboxamide
CID 3495561
2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 3300926
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126193611
N-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-2-chloropyridine-3-carboxamide
CID 3948265
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 3650834
4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126196070
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-chloropyridine-3-carboxamide?
The IUPAC name of N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-chloropyridine-3-carboxamide (CID 3414737) is N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-chloropyridine-3-carboxamide is CCCCc1ccc(-n2c(C)cc(C=NNC(=O)c3cccnc3Cl)c2C)cc1.
What is the InChIKey of N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-chloropyridine-3-carboxamide?
The InChIKey is RPXMKSFSZYTXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O/c1-4-5-7-18-9-11-20(12-10-18)28-16(2)14-19(17(28)3)15-26-27-23(29)21-8-6-13-25-22(21)24/h6,8-15H,4-5,7H2,1-3H3,(H,27,29).
What are the key properties of N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-chloropyridine-3-carboxamide?
N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-chloropyridine-3-carboxamide has a molecular weight of 408.93 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 3414737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).