fluoro 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

C19H24FN3O4 — CID 176993240

IUPACfluoro 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCOc1cc(C(CC(=O)OF)c2ccc(C)c(CO)c2)cc(N)c1N(C)N
InChIInChI=1S/C19H24FN3O4/c1-11-4-5-12(6-14(11)10-24)15(9-18(25)27-20)13-7-16(21)19(23(2)22)17(8-13)26-3/h4-8,15,24H,9-10,21-22H2,1-3H3
InChIKeyJAIHUPOZLHQBET-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.34
Rot. Bonds7

About fluoro 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

fluoro 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (PubChem CID 176993240) has the molecular formula C19H24FN3O4 and a molecular weight of 377.42 g/mol. Its IUPAC name is fluoro 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Namefluoro 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
PubChem CID176993240
Molecular FormulaC19H24FN3O4
Molecular Weight377.42 g/mol
Exact Mass377.18
IUPAC Namefluoro 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCOc1cc(C(CC(=O)OF)c2ccc(C)c(CO)c2)cc(N)c1N(C)N
InChIInChI=1S/C19H24FN3O4/c1-11-4-5-12(6-14(11)10-24)15(9-18(25)27-20)13-7-16(21)19(23(2)22)17(8-13)26-3/h4-8,15,24H,9-10,21-22H2,1-3H3
InChIKeyJAIHUPOZLHQBET-UHFFFAOYSA-N
XLogP2.34
TPSA111.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 fluoro 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The IUPAC name of fluoro 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (CID 176993240) is fluoro 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for fluoro 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The canonical SMILES for fluoro 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is COc1cc(C(CC(=O)OF)c2ccc(C)c(CO)c2)cc(N)c1N(C)N.
What is the InChIKey of fluoro 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The InChIKey is JAIHUPOZLHQBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O4/c1-11-4-5-12(6-14(11)10-24)15(9-18(25)27-20)13-7-16(21)19(23(2)22)17(8-13)26-3/h4-8,15,24H,9-10,21-22H2,1-3H3.
What are the key properties of fluoro 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
fluoro 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate has a molecular weight of 377.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-[3-amino-4-[amino(methyl)amino]-5-methoxyphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 176993240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).