methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate

C23H28N2O3 — CID 134601590

IUPACmethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
SMILESCNc1ccc(C(c2ccc3c(c2)C(=O)CC3)C(C)(C)C(=O)OC)c(C)c1N
InChIInChI=1S/C23H28N2O3/c1-13-16(9-10-18(25-4)21(13)24)20(23(2,3)22(27)28-5)15-7-6-14-8-11-19(26)17(14)12-15/h6-7,9-10,12,20,25H,8,11,24H2,1-5H3
InChIKeyMXAJOENYBOCFMA-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.08
Rot. Bonds5

About methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate

methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate (PubChem CID 134601590) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
PubChem CID134601590
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Namemethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
SMILESCNc1ccc(C(c2ccc3c(c2)C(=O)CC3)C(C)(C)C(=O)OC)c(C)c1N
InChIInChI=1S/C23H28N2O3/c1-13-16(9-10-18(25-4)21(13)24)20(23(2,3)22(27)28-5)15-7-6-14-8-11-19(26)17(14)12-15/h6-7,9-10,12,20,25H,8,11,24H2,1-5H3
InChIKeyMXAJOENYBOCFMA-UHFFFAOYSA-N
XLogP4.08
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methane;methyl 3-(3,4-diaminophenyl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
CID 142376544
methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[carbamoyl-[(4-ethylcyclohexyl)methyl]amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 145209894
methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate
CID 155348770
methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 146413001
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155364358
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane
CID 145208841
3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-(spiro[3,5-dihydropyrido[2,3-h][1,4]benzoxazepine-2,1'-cyclopropane]-4-ylmethyl)phenyl]propanoic acid
CID 155363612
methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-2,2-dimethylpropanoate
CID 146413366
[3-amino-2-methyl-4-(methylamino)phenyl]-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]methanol
CID 144867631
methyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 162113473
methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135124211
methyl 3-(3,4-dimethylphenyl)-2,2-dimethyl-3-(methylamino)propanoate
CID 116955599

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The IUPAC name of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate (CID 134601590) is methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate.
What is the SMILES notation for methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The canonical SMILES for methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate is CNc1ccc(C(c2ccc3c(c2)C(=O)CC3)C(C)(C)C(=O)OC)c(C)c1N.
What is the InChIKey of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The InChIKey is MXAJOENYBOCFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-13-16(9-10-18(25-4)21(13)24)20(23(2,3)22(27)28-5)15-7-6-14-8-11-19(26)17(14)12-15/h6-7,9-10,12,20,25H,8,11,24H2,1-5H3.
What are the key properties of methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate has a molecular weight of 380.49 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate is sourced from PubChem (CID 134601590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).