methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate

C25H28N2O2 — CID 67135892

IUPACmethyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate
SMILESCOC(=O)C(CNCc1ccccc1)CN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N2O2/c1-29-25(28)23(18-26-17-21-11-5-2-6-12-21)20-27(24-15-9-4-10-16-24)19-22-13-7-3-8-14-22/h2-16,23,26H,17-20H2,1H3
InChIKeyVUQCNVWSTPAALY-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.27
Rot. Bonds10

About methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate

methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate (PubChem CID 67135892) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate
PubChem CID67135892
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Namemethyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate
SMILESCOC(=O)C(CNCc1ccccc1)CN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N2O2/c1-29-25(28)23(18-26-17-21-11-5-2-6-12-21)20-27(24-15-9-4-10-16-24)19-22-13-7-3-8-14-22/h2-16,23,26H,17-20H2,1H3
InChIKeyVUQCNVWSTPAALY-UHFFFAOYSA-N
XLogP4.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate
CID 59469278
methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate
CID 102459242
methyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate
CID 102459243
methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate
CID 10086111
2-[(benzylamino)methyl]butanamide
CID 71433052
3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid
CID 139720772
3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
CID 21395618
methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate
CID 90976127
methyl 2-(ethylaminomethyl)-4-phenylbutanoate
CID 70089757
methyl 2-[[(4-propylphenyl)methylamino]methyl]butanoate
CID 115253125
2-[N-benzyl-4-[2-(benzylamino)ethyl]anilino]-1-phenylethanol
CID 174455826

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate?
The IUPAC name of methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate (CID 67135892) is methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate.
What is the SMILES notation for methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate?
The canonical SMILES for methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate is COC(=O)C(CNCc1ccccc1)CN(Cc1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate?
The InChIKey is VUQCNVWSTPAALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-29-25(28)23(18-26-17-21-11-5-2-6-12-21)20-27(24-15-9-4-10-16-24)19-22-13-7-3-8-14-22/h2-16,23,26H,17-20H2,1H3.
What are the key properties of methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate?
methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate has a molecular weight of 388.51 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate is sourced from PubChem (CID 67135892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).