4-amino-5-[C-butan-2-yl-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde

C19H26FN3O — CID 177320699

IUPAC4-amino-5-[C-butan-2-yl-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
SMILESCCC(C)/C(=N\c1cc(C)c(F)c(C)c1)C1=C(N)CCN(C=O)C1
InChIInChI=1S/C19H26FN3O/c1-5-12(2)19(16-10-23(11-24)7-6-17(16)21)22-15-8-13(3)18(20)14(4)9-15/h8-9,11-12H,5-7,10,21H2,1-4H3/b22-19+
InChIKeyNSPBGKKEIDHYAV-ZBJSNUHESA-N
MW331.44 g/mol
LogP3.64
Rot. Bonds5

About 4-amino-5-[C-butan-2-yl-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde

4-amino-5-[C-butan-2-yl-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde (PubChem CID 177320699) has the molecular formula C19H26FN3O and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-amino-5-[C-butan-2-yl-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde.

Molecular Properties

Compound Name4-amino-5-[C-butan-2-yl-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
PubChem CID177320699
Molecular FormulaC19H26FN3O
Molecular Weight331.44 g/mol
Exact Mass331.21
IUPAC Name4-amino-5-[C-butan-2-yl-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
SMILESCCC(C)/C(=N\c1cc(C)c(F)c(C)c1)C1=C(N)CCN(C=O)C1
InChIInChI=1S/C19H26FN3O/c1-5-12(2)19(16-10-23(11-24)7-6-17(16)21)22-15-8-13(3)18(20)14(4)9-15/h8-9,11-12H,5-7,10,21H2,1-4H3/b22-19+
InChIKeyNSPBGKKEIDHYAV-ZBJSNUHESA-N
XLogP3.64
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-5-[N-(4-fluoro-3,5-dimethylphenyl)-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(1H-indol-2-yl)methanone
CID 177320741
4-(4-amino-1,2,3,6-tetrahydropyridin-5-yl)-4-(4-fluoro-3,5-dimethylphenyl)imino-N-(2-fluoro-3-methylphenyl)-2,3-dimethyl-N-[(Z)-prop-1-enyl]butanamide
CID 177320753
7-ethoxy-6-ethyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399459
1-formyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 139399050
(2,4-dimethylphenyl) 2-methylbutanoate
CID 20826576
4-fluoro-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 167506024
ethane;methanamine;5-methyl-4-[(1Z,3Z)-3-methylpenta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 143346562
(2,4,6-trimethylphenyl)methyl 4-formylpiperazine-1-carboxylate
CID 87851965
[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 119988722
N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide
CID 119972485
[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-2-yl]methanamine
CID 119969291
1-(2-amino-4-fluorophenyl)-2-methylbutan-1-one
CID 66999008

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[C-butan-2-yl-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
The IUPAC name of 4-amino-5-[C-butan-2-yl-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde (CID 177320699) is 4-amino-5-[C-butan-2-yl-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde.
What is the SMILES notation for 4-amino-5-[C-butan-2-yl-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
The canonical SMILES for 4-amino-5-[C-butan-2-yl-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde is CCC(C)/C(=N\c1cc(C)c(F)c(C)c1)C1=C(N)CCN(C=O)C1.
What is the InChIKey of 4-amino-5-[C-butan-2-yl-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
The InChIKey is NSPBGKKEIDHYAV-ZBJSNUHESA-N. The full InChI is InChI=1S/C19H26FN3O/c1-5-12(2)19(16-10-23(11-24)7-6-17(16)21)22-15-8-13(3)18(20)14(4)9-15/h8-9,11-12H,5-7,10,21H2,1-4H3/b22-19+.
What are the key properties of 4-amino-5-[C-butan-2-yl-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
4-amino-5-[C-butan-2-yl-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde has a molecular weight of 331.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[C-butan-2-yl-N-(4-fluoro-3,5-dimethylphenyl)carbonimidoyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde is sourced from PubChem (CID 177320699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).