ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-formyl-4-methylphenyl)propanoate

C21H27N3O3 — CID 155364158

IUPACethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-formyl-4-methylphenyl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(C=O)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C21H27N3O3/c1-5-27-20(26)11-18(15-7-6-13(2)16(10-15)12-25)17-8-9-19(24(4)23)21(22)14(17)3/h6-10,12,18H,5,11,22-23H2,1-4H3
InChIKeySLDOQHYFYCXEGJ-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.09
Rot. Bonds7

About ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-formyl-4-methylphenyl)propanoate

ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-formyl-4-methylphenyl)propanoate (PubChem CID 155364158) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-formyl-4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-formyl-4-methylphenyl)propanoate
PubChem CID155364158
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nameethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-formyl-4-methylphenyl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(C=O)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C21H27N3O3/c1-5-27-20(26)11-18(15-7-6-13(2)16(10-15)12-25)17-8-9-19(24(4)23)21(22)14(17)3/h6-10,12,18H,5,11,22-23H2,1-4H3
InChIKeySLDOQHYFYCXEGJ-UHFFFAOYSA-N
XLogP3.09
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-formyl-4-methylphenyl)propanoate?
The IUPAC name of ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-formyl-4-methylphenyl)propanoate (CID 155364158) is ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-formyl-4-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-formyl-4-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-formyl-4-methylphenyl)propanoate is CCOC(=O)CC(c1ccc(C)c(C=O)c1)c1ccc(N(C)N)c(N)c1C.
What is the InChIKey of ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-formyl-4-methylphenyl)propanoate?
The InChIKey is SLDOQHYFYCXEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-5-27-20(26)11-18(15-7-6-13(2)16(10-15)12-25)17-8-9-19(24(4)23)21(22)14(17)3/h6-10,12,18H,5,11,22-23H2,1-4H3.
What are the key properties of ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-formyl-4-methylphenyl)propanoate?
ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(3-formyl-4-methylphenyl)propanoate has a molecular weight of 369.47 g/mol, XLogP of 3.09, 7 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-formyl-4-methylphenyl)propanoate is sourced from PubChem (CID 155364158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).