benzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

C26H29FN2O3 — CID 135142207

IUPACbenzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCNc1ccc(C(CC(=O)OCc2ccccc2)c2ccc(C)c(CO)c2)c(F)c1N
InChIInChI=1S/C26H29FN2O3/c1-3-29-23-12-11-21(25(27)26(23)28)22(19-10-9-17(2)20(13-19)15-30)14-24(31)32-16-18-7-5-4-6-8-18/h4-13,22,29-30H,3,14-16,28H2,1-2H3
InChIKeyMSBUHCNANJTNLM-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.91
Rot. Bonds9

About benzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

benzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (PubChem CID 135142207) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is benzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
PubChem CID135142207
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Namebenzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCNc1ccc(C(CC(=O)OCc2ccccc2)c2ccc(C)c(CO)c2)c(F)c1N
InChIInChI=1S/C26H29FN2O3/c1-3-29-23-12-11-21(25(27)26(23)28)22(19-10-9-17(2)20(13-19)15-30)14-24(31)32-16-18-7-5-4-6-8-18/h4-13,22,29-30H,3,14-16,28H2,1-2H3
InChIKeyMSBUHCNANJTNLM-UHFFFAOYSA-N
XLogP4.91
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-Methylphenyl)methyl 2-[5-(3,4-difluoroanilino)-1-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate
CID 58409255
3-[2-fluoro-4-[[1-(2-hydroxy-2-phenylethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
CID 59368949
Methyl 2,5-difluoro-4-methyl-3,6-bis[4-(propan-2-ylamino)phenyl]benzoate
CID 60087801
Methyl 2,5-difluoro-4-methyl-3,6-bis[4-(3-methylbut-2-enylamino)phenyl]benzoate
CID 60087858
4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic acid
CID 67336256
4-(4-Fluorophenyl)-2-[2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic acid
CID 67336258
2-[(E)-2-[3-(benzylamino)-4-(3-cyclohexylpropylamino)phenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid
CID 67336877
2-[2-[3-(Benzylamino)-4-(3-cyclohexylpropylamino)phenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid
CID 67336880
2-[4-[[3-Ethyl-2-(hydroxymethyl)-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
CID 69186240
4'-(Diisobutylamino)-5-fluoro-3'-(2-p-tolylacetamido)biphenyl-2-carboxylic acid
CID 117799598
2-[4-[Bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-methylbenzoic acid
CID 117927493
Methyl 3'-amino-4'-(cyclohexyl(isobutyl)amino)-5-fluoro-[1,1'-biphenyl]-2-carboxylate
CID 117927529

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The IUPAC name of benzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (CID 135142207) is benzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for benzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The canonical SMILES for benzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is CCNc1ccc(C(CC(=O)OCc2ccccc2)c2ccc(C)c(CO)c2)c(F)c1N.
What is the InChIKey of benzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The InChIKey is MSBUHCNANJTNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-3-29-23-12-11-21(25(27)26(23)28)22(19-10-9-17(2)20(13-19)15-30)14-24(31)32-16-18-7-5-4-6-8-18/h4-13,22,29-30H,3,14-16,28H2,1-2H3.
What are the key properties of benzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
benzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate has a molecular weight of 436.53 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 135142207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).