4-amino-3-[[4-(3,3-difluoropropyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde

C18H21F2N3O — CID 137247886

IUPAC4-amino-3-[[4-(3,3-difluoropropyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde
SMILESCc1cc(C/N=C/C2=C(C=O)NC=CC2N)ccc1CCC(F)F
InChIInChI=1S/C18H21F2N3O/c1-12-8-13(2-3-14(12)4-5-18(19)20)9-22-10-15-16(21)6-7-23-17(15)11-24/h2-3,6-8,10-11,16,18,23H,4-5,9,21H2,1H3/b22-10+
InChIKeyNPYDJJBTYOTNBO-LSHDLFTRSA-N
MW333.38 g/mol
LogP2.66
Rot. Bonds7

About 4-amino-3-[[4-(3,3-difluoropropyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde

4-amino-3-[[4-(3,3-difluoropropyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde (PubChem CID 137247886) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is 4-amino-3-[[4-(3,3-difluoropropyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde.

Molecular Properties

Compound Name4-amino-3-[[4-(3,3-difluoropropyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde
PubChem CID137247886
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name4-amino-3-[[4-(3,3-difluoropropyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde
SMILESCc1cc(C/N=C/C2=C(C=O)NC=CC2N)ccc1CCC(F)F
InChIInChI=1S/C18H21F2N3O/c1-12-8-13(2-3-14(12)4-5-18(19)20)9-22-10-15-16(21)6-7-23-17(15)11-24/h2-3,6-8,10-11,16,18,23H,4-5,9,21H2,1H3/b22-10+
InChIKeyNPYDJJBTYOTNBO-LSHDLFTRSA-N
XLogP2.66
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.66
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

Ethyl 3-[[4-(3-fluorobutyl)-3-methylphenyl]methyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carboxylate
CID 137247919
3-[1-[4-(4-Fluoro-2,4-dimethylpentyl)-3-methylphenyl]ethyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carbaldehyde
CID 137247946
3-[1-[4-(3,3-Difluoropropyl)-3-methylphenyl]ethyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde
CID 137247955
3-[[4-(3-fluorobutyl)-3,5-dimethylphenyl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine
CID 137247966
2-(1-Aminoethenyl)-3-[[4-(3,3-difluorobutyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine
CID 137247969
6-amino-6-[3-[C-[2-amino-1-(methylamino)ethenyl]-N-(difluoromethyl)carbonimidoyl]-4-methylphenyl]-2-methylhexanal
CID 173768150
(Z)-2-[[2-fluoro-1-[2-fluoro-6-[[2-fluoro-5-[(Z)-2-(methylamino)-5-(methylideneamino)pent-2-en-3-yl]cyclohexyl]methyl]phenyl]-2-methylbutylidene]amino]but-2-enal
CID 143951682
ethane;(Z)-2-[[2-fluoro-1-[2-fluoro-6-[[2-fluoro-5-[(Z)-2-(methylamino)-5-(methylideneamino)pent-2-en-3-yl]cyclohexyl]methyl]phenyl]-2-methylbutylidene]amino]but-2-enal
CID 143951681
3-N-[5-[2-(4-aminobutyl)-4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(difluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]pentane-1,3-diamine;formaldehyde;methanamine
CID 154690341

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[4-(3,3-difluoropropyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde?
The IUPAC name of 4-amino-3-[[4-(3,3-difluoropropyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde (CID 137247886) is 4-amino-3-[[4-(3,3-difluoropropyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde.
What is the SMILES notation for 4-amino-3-[[4-(3,3-difluoropropyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde?
The canonical SMILES for 4-amino-3-[[4-(3,3-difluoropropyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde is Cc1cc(C/N=C/C2=C(C=O)NC=CC2N)ccc1CCC(F)F.
What is the InChIKey of 4-amino-3-[[4-(3,3-difluoropropyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde?
The InChIKey is NPYDJJBTYOTNBO-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-12-8-13(2-3-14(12)4-5-18(19)20)9-22-10-15-16(21)6-7-23-17(15)11-24/h2-3,6-8,10-11,16,18,23H,4-5,9,21H2,1H3/b22-10+.
What are the key properties of 4-amino-3-[[4-(3,3-difluoropropyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde?
4-amino-3-[[4-(3,3-difluoropropyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde has a molecular weight of 333.38 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[4-(3,3-difluoropropyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde is sourced from PubChem (CID 137247886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).