3-[1-[4-(4-fluoro-2,4-dimethylpentyl)-3-methylphenyl]ethyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carbaldehyde

C24H34FN3O — CID 137247946

IUPAC3-[1-[4-(4-fluoro-2,4-dimethylpentyl)-3-methylphenyl]ethyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carbaldehyde
SMILESCNC1C=CNC(C=O)=C1/C=N/C(C)c1ccc(CC(C)CC(C)(C)F)c(C)c1
InChIInChI=1S/C24H34FN3O/c1-16(13-24(4,5)25)11-19-7-8-20(12-17(19)2)18(3)28-14-21-22(26-6)9-10-27-23(21)15-29/h7-10,12,14-16,18,22,26-27H,11,13H2,1-6H3/b28-14+
InChIKeyCHHDHXBDZMVPKY-CCVNUDIWSA-N
MW399.55 g/mol
LogP4.60
Rot. Bonds9

About 3-[1-[4-(4-fluoro-2,4-dimethylpentyl)-3-methylphenyl]ethyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carbaldehyde

3-[1-[4-(4-fluoro-2,4-dimethylpentyl)-3-methylphenyl]ethyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carbaldehyde (PubChem CID 137247946) has the molecular formula C24H34FN3O and a molecular weight of 399.55 g/mol. Its IUPAC name is 3-[1-[4-(4-fluoro-2,4-dimethylpentyl)-3-methylphenyl]ethyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-[1-[4-(4-fluoro-2,4-dimethylpentyl)-3-methylphenyl]ethyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carbaldehyde
PubChem CID137247946
Molecular FormulaC24H34FN3O
Molecular Weight399.55 g/mol
Exact Mass399.27
IUPAC Name3-[1-[4-(4-fluoro-2,4-dimethylpentyl)-3-methylphenyl]ethyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carbaldehyde
SMILESCNC1C=CNC(C=O)=C1/C=N/C(C)c1ccc(CC(C)CC(C)(C)F)c(C)c1
InChIInChI=1S/C24H34FN3O/c1-16(13-24(4,5)25)11-19-7-8-20(12-17(19)2)18(3)28-14-21-22(26-6)9-10-27-23(21)15-29/h7-10,12,14-16,18,22,26-27H,11,13H2,1-6H3/b28-14+
InChIKeyCHHDHXBDZMVPKY-CCVNUDIWSA-N
XLogP4.60
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 167493038
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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-fluoro-2,4-dimethylpentyl)-3-methylphenyl]ethyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carbaldehyde?
The IUPAC name of 3-[1-[4-(4-fluoro-2,4-dimethylpentyl)-3-methylphenyl]ethyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carbaldehyde (CID 137247946) is 3-[1-[4-(4-fluoro-2,4-dimethylpentyl)-3-methylphenyl]ethyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carbaldehyde.
What is the SMILES notation for 3-[1-[4-(4-fluoro-2,4-dimethylpentyl)-3-methylphenyl]ethyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carbaldehyde?
The canonical SMILES for 3-[1-[4-(4-fluoro-2,4-dimethylpentyl)-3-methylphenyl]ethyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carbaldehyde is CNC1C=CNC(C=O)=C1/C=N/C(C)c1ccc(CC(C)CC(C)(C)F)c(C)c1.
What is the InChIKey of 3-[1-[4-(4-fluoro-2,4-dimethylpentyl)-3-methylphenyl]ethyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carbaldehyde?
The InChIKey is CHHDHXBDZMVPKY-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H34FN3O/c1-16(13-24(4,5)25)11-19-7-8-20(12-17(19)2)18(3)28-14-21-22(26-6)9-10-27-23(21)15-29/h7-10,12,14-16,18,22,26-27H,11,13H2,1-6H3/b28-14+.
What are the key properties of 3-[1-[4-(4-fluoro-2,4-dimethylpentyl)-3-methylphenyl]ethyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carbaldehyde?
3-[1-[4-(4-fluoro-2,4-dimethylpentyl)-3-methylphenyl]ethyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carbaldehyde has a molecular weight of 399.55 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-fluoro-2,4-dimethylpentyl)-3-methylphenyl]ethyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carbaldehyde is sourced from PubChem (CID 137247946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).