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

C23H31N3O3 — CID 142376562

IUPACazane;methyl 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.N
InChIInChI=1S/C23H28N2O3.H3N/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;1H3
InChIKeyXYBYISDAVWQVJI-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.24
Rot. Bonds5

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

azane;methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate (PubChem CID 142376562) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is azane;methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate.

Molecular Properties

Compound Nameazane;methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
PubChem CID142376562
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nameazane;methyl 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.N
InChIInChI=1S/C23H28N2O3.H3N/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;1H3
InChIKeyXYBYISDAVWQVJI-UHFFFAOYSA-N
XLogP4.24
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;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 azane;methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate (CID 142376562) is azane;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 azane;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 azane;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.N.
What is the InChIKey of azane;methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The InChIKey is XYBYISDAVWQVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3.H3N/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;1H3.
What are the key properties of azane;methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
azane;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 397.52 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;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 142376562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).