methyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate

C19H29FN2O4 — CID 122586086

IUPACmethyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate
SMILESCCN(c1cc(F)c(C(COC)CC(=O)OC)cc1N)C1CCOCC1
InChIInChI=1S/C19H29FN2O4/c1-4-22(14-5-7-26-8-6-14)18-11-16(20)15(10-17(18)21)13(12-24-2)9-19(23)25-3/h10-11,13-14H,4-9,12,21H2,1-3H3
InChIKeyARFHWWHQFZATBO-UHFFFAOYSA-N
MW368.45 g/mol
LogP2.71
Rot. Bonds8

About methyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate

methyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate (PubChem CID 122586086) has the molecular formula C19H29FN2O4 and a molecular weight of 368.45 g/mol. Its IUPAC name is methyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate.

Molecular Properties

Compound Namemethyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate
PubChem CID122586086
Molecular FormulaC19H29FN2O4
Molecular Weight368.45 g/mol
Exact Mass368.21
IUPAC Namemethyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate
SMILESCCN(c1cc(F)c(C(COC)CC(=O)OC)cc1N)C1CCOCC1
InChIInChI=1S/C19H29FN2O4/c1-4-22(14-5-7-26-8-6-14)18-11-16(20)15(10-17(18)21)13(12-24-2)9-19(23)25-3/h10-11,13-14H,4-9,12,21H2,1-3H3
InChIKeyARFHWWHQFZATBO-UHFFFAOYSA-N
XLogP2.71
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate
CID 140744545
methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 122587355
methyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate
CID 122586714
(3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid
CID 122587029
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
(3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid
CID 122587345
(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587645
methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-nitrophenyl]pentanoate
CID 122586241
methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 140744524
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586072
(3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586029

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate?
The IUPAC name of methyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate (CID 122586086) is methyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate.
What is the SMILES notation for methyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate?
The canonical SMILES for methyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate is CCN(c1cc(F)c(C(COC)CC(=O)OC)cc1N)C1CCOCC1.
What is the InChIKey of methyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate?
The InChIKey is ARFHWWHQFZATBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O4/c1-4-22(14-5-7-26-8-6-14)18-11-16(20)15(10-17(18)21)13(12-24-2)9-19(23)25-3/h10-11,13-14H,4-9,12,21H2,1-3H3.
What are the key properties of methyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate?
methyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate has a molecular weight of 368.45 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate is sourced from PubChem (CID 122586086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).