2-(3-aminophenyl)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)ethanone

C19H28N2O — CID 158013575

IUPAC2-(3-aminophenyl)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)ethanone
SMILESCC1(C)CCN(C(C)(C)C)C=C1C(=O)Cc1cccc(N)c1
InChIInChI=1S/C19H28N2O/c1-18(2,3)21-10-9-19(4,5)16(13-21)17(22)12-14-7-6-8-15(20)11-14/h6-8,11,13H,9-10,12,20H2,1-5H3
InChIKeyMQEBSGDDCVGTEC-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.79
Rot. Bonds3

About 2-(3-aminophenyl)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)ethanone

2-(3-aminophenyl)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)ethanone (PubChem CID 158013575) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-(3-aminophenyl)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-(3-aminophenyl)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)ethanone
PubChem CID158013575
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name2-(3-aminophenyl)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)ethanone
SMILESCC1(C)CCN(C(C)(C)C)C=C1C(=O)Cc1cccc(N)c1
InChIInChI=1S/C19H28N2O/c1-18(2,3)21-10-9-19(4,5)16(13-21)17(22)12-14-7-6-8-15(20)11-14/h6-8,11,13H,9-10,12,20H2,1-5H3
InChIKeyMQEBSGDDCVGTEC-UHFFFAOYSA-N
XLogP3.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-aminophenyl)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)ethanone?
The IUPAC name of 2-(3-aminophenyl)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)ethanone (CID 158013575) is 2-(3-aminophenyl)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)ethanone.
What is the SMILES notation for 2-(3-aminophenyl)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)ethanone?
The canonical SMILES for 2-(3-aminophenyl)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)ethanone is CC1(C)CCN(C(C)(C)C)C=C1C(=O)Cc1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)ethanone?
The InChIKey is MQEBSGDDCVGTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O/c1-18(2,3)21-10-9-19(4,5)16(13-21)17(22)12-14-7-6-8-15(20)11-14/h6-8,11,13H,9-10,12,20H2,1-5H3.
What are the key properties of 2-(3-aminophenyl)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)ethanone?
2-(3-aminophenyl)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)ethanone has a molecular weight of 300.45 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)ethanone is sourced from PubChem (CID 158013575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).