4-(2-amino-5-chlorophenyl)-6-[4-[3-(dimethylamino)propoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde

C23H28ClN3O2 — CID 143111655

IUPAC4-(2-amino-5-chlorophenyl)-6-[4-[3-(dimethylamino)propoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
SMILESCN(C)CCCOc1ccc(C2C=C(c3cc(Cl)ccc3N)CCN2C=O)cc1
InChIInChI=1S/C23H28ClN3O2/c1-26(2)11-3-13-29-20-7-4-17(5-8-20)23-14-18(10-12-27(23)16-28)21-15-19(24)6-9-22(21)25/h4-9,14-16,23H,3,10-13,25H2,1-2H3
InChIKeyCKHFPPQCBIXVDQ-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.24
Rot. Bonds8

About 4-(2-amino-5-chlorophenyl)-6-[4-[3-(dimethylamino)propoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde

4-(2-amino-5-chlorophenyl)-6-[4-[3-(dimethylamino)propoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde (PubChem CID 143111655) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 4-(2-amino-5-chlorophenyl)-6-[4-[3-(dimethylamino)propoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde.

Molecular Properties

Compound Name4-(2-amino-5-chlorophenyl)-6-[4-[3-(dimethylamino)propoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
PubChem CID143111655
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name4-(2-amino-5-chlorophenyl)-6-[4-[3-(dimethylamino)propoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
SMILESCN(C)CCCOc1ccc(C2C=C(c3cc(Cl)ccc3N)CCN2C=O)cc1
InChIInChI=1S/C23H28ClN3O2/c1-26(2)11-3-13-29-20-7-4-17(5-8-20)23-14-18(10-12-27(23)16-28)21-15-19(24)6-9-22(21)25/h4-9,14-16,23H,3,10-13,25H2,1-2H3
InChIKeyCKHFPPQCBIXVDQ-UHFFFAOYSA-N
XLogP4.24
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[amino(methyl)amino]-5-chlorophenyl]-6-[4-(2-methoxyethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 143111247
4-(2-amino-5-chlorophenyl)-6-(3,5-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;methoxymethane
CID 143111519
4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane
CID 143535874
propyl 4-(2-amino-5-methylphenyl)-6-[4-(2-methoxyethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 143312591
methyl 4-(2-amino-5-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 143536064
4-[3-(dimethylamino)propoxy]-2-propoxyaniline
CID 63678219
2-amino-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]acetamide
CID 83332704
N-(4-chlorophenyl)-4-[3-(dimethylamino)propoxy]benzenesulfonamide
CID 11617608
cyclohexanamine;4-[3-(dimethylamino)propoxy]benzaldehyde
CID 23291684
3-(2,4-dichlorophenoxy)-N,N-dimethylpropan-1-amine
CID 5262075
2-bromo-5-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]benzamide
CID 78901621
4-[4-(dimethylamino)butoxy]aniline
CID 11458449

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-chlorophenyl)-6-[4-[3-(dimethylamino)propoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
The IUPAC name of 4-(2-amino-5-chlorophenyl)-6-[4-[3-(dimethylamino)propoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde (CID 143111655) is 4-(2-amino-5-chlorophenyl)-6-[4-[3-(dimethylamino)propoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde.
What is the SMILES notation for 4-(2-amino-5-chlorophenyl)-6-[4-[3-(dimethylamino)propoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
The canonical SMILES for 4-(2-amino-5-chlorophenyl)-6-[4-[3-(dimethylamino)propoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde is CN(C)CCCOc1ccc(C2C=C(c3cc(Cl)ccc3N)CCN2C=O)cc1.
What is the InChIKey of 4-(2-amino-5-chlorophenyl)-6-[4-[3-(dimethylamino)propoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
The InChIKey is CKHFPPQCBIXVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-26(2)11-3-13-29-20-7-4-17(5-8-20)23-14-18(10-12-27(23)16-28)21-15-19(24)6-9-22(21)25/h4-9,14-16,23H,3,10-13,25H2,1-2H3.
What are the key properties of 4-(2-amino-5-chlorophenyl)-6-[4-[3-(dimethylamino)propoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
4-(2-amino-5-chlorophenyl)-6-[4-[3-(dimethylamino)propoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde has a molecular weight of 413.95 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-chlorophenyl)-6-[4-[3-(dimethylamino)propoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde is sourced from PubChem (CID 143111655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).