ethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate

C20H24F3N3O3 — CID 144867301

IUPACethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(N(C)N)c(N)c1)c1ccc(C(F)(F)F)c(CO)c1
InChIInChI=1S/C20H24F3N3O3/c1-3-29-19(28)10-15(13-5-7-18(26(2)25)17(24)9-13)12-4-6-16(20(21,22)23)14(8-12)11-27/h4-9,15,27H,3,10-11,24-25H2,1-2H3
InChIKeyMCSRCGSUMBJZHM-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.17
Rot. Bonds7

About ethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate

ethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate (PubChem CID 144867301) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
PubChem CID144867301
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Nameethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(N(C)N)c(N)c1)c1ccc(C(F)(F)F)c(CO)c1
InChIInChI=1S/C20H24F3N3O3/c1-3-29-19(28)10-15(13-5-7-18(26(2)25)17(24)9-13)12-4-6-16(20(21,22)23)14(8-12)11-27/h4-9,15,27H,3,10-11,24-25H2,1-2H3
InChIKeyMCSRCGSUMBJZHM-UHFFFAOYSA-N
XLogP3.17
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.17
H-Bond Donors ≤ 53
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]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate (CID 144867301) is ethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)CC(c1ccc(N(C)N)c(N)c1)c1ccc(C(F)(F)F)c(CO)c1.
What is the InChIKey of ethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is MCSRCGSUMBJZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O3/c1-3-29-19(28)10-15(13-5-7-18(26(2)25)17(24)9-13)12-4-6-16(20(21,22)23)14(8-12)11-27/h4-9,15,27H,3,10-11,24-25H2,1-2H3.
What are the key properties of ethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate?
ethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 411.42 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 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]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 144867301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).