ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate

C22H27N3O3 — CID 144867670

IUPACethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
SMILESCCOC(=O)CC(c1ccc2c(c1)C(=O)CC2)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C22H27N3O3/c1-4-28-21(27)12-17(15-6-5-14-7-10-20(26)18(14)11-15)16-8-9-19(25(3)24)22(23)13(16)2/h5-6,8-9,11,17H,4,7,10,12,23-24H2,1-3H3
InChIKeyDOXXOBVQSZCORK-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.10
Rot. Bonds6

About ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate

ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate (PubChem CID 144867670) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
PubChem CID144867670
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nameethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
SMILESCCOC(=O)CC(c1ccc2c(c1)C(=O)CC2)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C22H27N3O3/c1-4-28-21(27)12-17(15-6-5-14-7-10-20(26)18(14)11-15)16-8-9-19(25(3)24)22(23)13(16)2/h5-6,8-9,11,17H,4,7,10,12,23-24H2,1-3H3
InChIKeyDOXXOBVQSZCORK-UHFFFAOYSA-N
XLogP3.10
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The IUPAC name of ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate (CID 144867670) is ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate.
What is the SMILES notation for ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The canonical SMILES for ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate is CCOC(=O)CC(c1ccc2c(c1)C(=O)CC2)c1ccc(N(C)N)c(N)c1C.
What is the InChIKey of ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The InChIKey is DOXXOBVQSZCORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-28-21(27)12-17(15-6-5-14-7-10-20(26)18(14)11-15)16-8-9-19(25(3)24)22(23)13(16)2/h5-6,8-9,11,17H,4,7,10,12,23-24H2,1-3H3.
What are the key properties of ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate has a molecular weight of 381.48 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate is sourced from PubChem (CID 144867670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).