2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-N-methylanilino]pyridine-3-carbaldehyde

C30H34ClN3O — CID 155697309

IUPAC2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-N-methylanilino]pyridine-3-carbaldehyde
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(N(C)c4ncccc4C=O)cc3)c(Cl)c1)C2
InChIInChI=1S/C30H34ClN3O/c1-20-13-21-15-22(14-20)18-30(2,17-21)24-6-11-28(27(31)16-24)33-25-7-9-26(10-8-25)34(3)29-23(19-35)5-4-12-32-29/h4-12,16,19-22,33H,13-15,17-18H2,1-3H3
InChIKeyICODIIOIQJPROT-UHFFFAOYSA-N
MW488.08 g/mol
LogP8.16
Rot. Bonds6

About 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-N-methylanilino]pyridine-3-carbaldehyde

2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-N-methylanilino]pyridine-3-carbaldehyde (PubChem CID 155697309) has the molecular formula C30H34ClN3O and a molecular weight of 488.08 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-N-methylanilino]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-N-methylanilino]pyridine-3-carbaldehyde
PubChem CID155697309
Molecular FormulaC30H34ClN3O
Molecular Weight488.08 g/mol
Exact Mass487.24
IUPAC Name2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-N-methylanilino]pyridine-3-carbaldehyde
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(N(C)c4ncccc4C=O)cc3)c(Cl)c1)C2
InChIInChI=1S/C30H34ClN3O/c1-20-13-21-15-22(14-20)18-30(2,17-21)24-6-11-28(27(31)16-24)33-25-7-9-26(10-8-25)34(3)29-23(19-35)5-4-12-32-29/h4-12,16,19-22,33H,13-15,17-18H2,1-3H3
InChIKeyICODIIOIQJPROT-UHFFFAOYSA-N
XLogP8.16
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.08
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-N-methylanilino]pyridine-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Chloro-2-(2,6-difluoro-4-phenylanilino)pyridine-3-carbaldehyde
CID 143706264
6-(2-Benzylanilino)-5-chloropyridine-3-carbaldehyde
CID 87636429
6-[(4-Tert-butylcyclohexyl)amino]-5-chloropyridine-3-carbaldehyde
CID 87637026
N-(4-tert-butylphenyl)-4-[(3-chloro-2-pyridinyl)amino]benzamide
CID 142681608
6-(2-chloro-5-fluoroanilino)-4-propan-2-ylpyridine-3-carbaldehyde;3-ethyl-N-methylpentan-1-amine
CID 142877809
4-(aminomethyl)-4-(3-chlorophenyl)-N-methylcyclohexan-1-amine;5-methanimidoyl-6-(propan-2-ylamino)pyridine-3-carbaldehyde
CID 143705811
2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-N,N-dimethylpyridine-3-carboxamide
CID 155133598
methyl 2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate
CID 155133638
methyl 2-[3-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylate
CID 155133643
2-[4-[4-(1-adamantyl)-2-chloroanilino]-N-methylanilino]pyridine-3-carboxylic acid
CID 155133758
2-[4-[4-(1-adamantyl)-2-chloro-N-methylanilino]-N-methylanilino]pyridine-3-carboxylic acid
CID 155134060
1-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-pyridin-2-ylbenzene-1,4-diamine
CID 155134151

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-N-methylanilino]pyridine-3-carbaldehyde?
The IUPAC name of 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-N-methylanilino]pyridine-3-carbaldehyde (CID 155697309) is 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-N-methylanilino]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-N-methylanilino]pyridine-3-carbaldehyde?
The canonical SMILES for 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-N-methylanilino]pyridine-3-carbaldehyde is CC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(N(C)c4ncccc4C=O)cc3)c(Cl)c1)C2.
What is the InChIKey of 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-N-methylanilino]pyridine-3-carbaldehyde?
The InChIKey is ICODIIOIQJPROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O/c1-20-13-21-15-22(14-20)18-30(2,17-21)24-6-11-28(27(31)16-24)33-25-7-9-26(10-8-25)34(3)29-23(19-35)5-4-12-32-29/h4-12,16,19-22,33H,13-15,17-18H2,1-3H3.
What are the key properties of 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-N-methylanilino]pyridine-3-carbaldehyde?
2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-N-methylanilino]pyridine-3-carbaldehyde has a molecular weight of 488.08 g/mol, XLogP of 8.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-N-methylanilino]pyridine-3-carbaldehyde is sourced from PubChem (CID 155697309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).