methyl 3-amino-4-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]benzoate

C26H28N2O3 — CID 59881793

IUPACmethyl 3-amino-4-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CCc2ccccc2)C(=O)CCc2ccccc2)c(N)c1
InChIInChI=1S/C26H28N2O3/c1-31-26(30)22-13-14-23(24(27)18-22)19-28(17-16-21-10-6-3-7-11-21)25(29)15-12-20-8-4-2-5-9-20/h2-11,13-14,18H,12,15-17,19,27H2,1H3
InChIKeyNOOXAJWQBZJWSI-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.26
Rot. Bonds9

About methyl 3-amino-4-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]benzoate

methyl 3-amino-4-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]benzoate (PubChem CID 59881793) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is methyl 3-amino-4-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]benzoate
PubChem CID59881793
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Namemethyl 3-amino-4-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CCc2ccccc2)C(=O)CCc2ccccc2)c(N)c1
InChIInChI=1S/C26H28N2O3/c1-31-26(30)22-13-14-23(24(27)18-22)19-28(17-16-21-10-6-3-7-11-21)25(29)15-12-20-8-4-2-5-9-20/h2-11,13-14,18H,12,15-17,19,27H2,1H3
InChIKeyNOOXAJWQBZJWSI-UHFFFAOYSA-N
XLogP4.26
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(3-phenylpropanoylamino)benzoate
CID 670777
Methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
CID 1475138
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 2388958
Methyl 3-(3-phenylpropanoylamino)benzoate
CID 2072960
1,1',3,3'-Tetramethyl 5,5'-[1,4-phenylenebis(carbonylimino)]bis[1,3-benzenedicarboxylate]
CID 3531275
methyl 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 68184870
methyl-4'-[(N-phenylpentanamido)methyl]biphenyl-2-carboxylate
CID 118432349
Methyl 4-[(4-oxoquinazolin-3-yl)methyl]benzoate
CID 644885
Ethyl 3-{[4-(dimethylamino)benzoyl]amino}benzoate
CID 670729
2-(4-Methylphenyl)-2-oxoethyl 3-(acetylamino)-4-methylbenzoate
CID 887497
2-Oxo-2-phenylethyl 4-methyl-3-(propionylamino)benzoate
CID 902715
methyl 3-({[4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)phenyl]carbonyl}amino)-4-methylbenzoate
CID 1321107

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-amino-4-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]benzoate (CID 59881793) is methyl 3-amino-4-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-amino-4-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]benzoate is COC(=O)c1ccc(CN(CCc2ccccc2)C(=O)CCc2ccccc2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]benzoate?
The InChIKey is NOOXAJWQBZJWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-31-26(30)22-13-14-23(24(27)18-22)19-28(17-16-21-10-6-3-7-11-21)25(29)15-12-20-8-4-2-5-9-20/h2-11,13-14,18H,12,15-17,19,27H2,1H3.
What are the key properties of methyl 3-amino-4-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]benzoate?
methyl 3-amino-4-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]benzoate has a molecular weight of 416.52 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]benzoate is sourced from PubChem (CID 59881793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).