methyl 4-[[3-aminopropyl-(2-phenylmethoxybenzoyl)amino]methyl]benzoate

C26H28N2O4 — CID 143404942

IUPACmethyl 4-[[3-aminopropyl-(2-phenylmethoxybenzoyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CCCN)C(=O)c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C26H28N2O4/c1-31-26(30)22-14-12-20(13-15-22)18-28(17-7-16-27)25(29)23-10-5-6-11-24(23)32-19-21-8-3-2-4-9-21/h2-6,8-15H,7,16-19,27H2,1H3
InChIKeyIVKRRBFYJQZTAS-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.04
Rot. Bonds10

About methyl 4-[[3-aminopropyl-(2-phenylmethoxybenzoyl)amino]methyl]benzoate

methyl 4-[[3-aminopropyl-(2-phenylmethoxybenzoyl)amino]methyl]benzoate (PubChem CID 143404942) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl 4-[[3-aminopropyl-(2-phenylmethoxybenzoyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-aminopropyl-(2-phenylmethoxybenzoyl)amino]methyl]benzoate
PubChem CID143404942
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Namemethyl 4-[[3-aminopropyl-(2-phenylmethoxybenzoyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CCCN)C(=O)c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C26H28N2O4/c1-31-26(30)22-14-12-20(13-15-22)18-28(17-7-16-27)25(29)23-10-5-6-11-24(23)32-19-21-8-3-2-4-9-21/h2-6,8-15H,7,16-19,27H2,1H3
InChIKeyIVKRRBFYJQZTAS-UHFFFAOYSA-N
XLogP4.04
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-N-[(3-methoxyphenyl)methyl]-2-phenylmethoxybenzamide
CID 143404934
N-(3-aminopropyl)-N-benzyl-4-(methoxymethyl)benzamide
CID 120649040
N-(3-aminopropyl)-N-[(3-chloro-4-fluorophenyl)methyl]-2-phenylmethoxybenzamide
CID 71214624
N-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-2-[(3-methylphenyl)methoxy]benzamide
CID 71214650
N-(3-aminopropyl)-N-[(3-methylthiophen-2-yl)methyl]-2-phenylmethoxybenzamide
CID 71214568
N-(3-aminopropyl)-2-phenylmethoxy-N-[(2,3,6-trichlorophenyl)methyl]benzamide
CID 71214509
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
methyl 4-[[2-(benzylcarbamoyl)phenoxy]methyl]benzoate
CID 7981645
N-(3-aminopropyl)-N-[[2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]-2-phenylmethoxybenzamide
CID 71214627
methyl 4-[(2-acetylphenoxy)methyl]benzoate
CID 9172369
N-(3-aminopropyl)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(2-phenylethyl)benzamide
CID 71214522
methyl 4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoate
CID 22675546

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-aminopropyl-(2-phenylmethoxybenzoyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[3-aminopropyl-(2-phenylmethoxybenzoyl)amino]methyl]benzoate (CID 143404942) is methyl 4-[[3-aminopropyl-(2-phenylmethoxybenzoyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-aminopropyl-(2-phenylmethoxybenzoyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-aminopropyl-(2-phenylmethoxybenzoyl)amino]methyl]benzoate is COC(=O)c1ccc(CN(CCCN)C(=O)c2ccccc2OCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[3-aminopropyl-(2-phenylmethoxybenzoyl)amino]methyl]benzoate?
The InChIKey is IVKRRBFYJQZTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-31-26(30)22-14-12-20(13-15-22)18-28(17-7-16-27)25(29)23-10-5-6-11-24(23)32-19-21-8-3-2-4-9-21/h2-6,8-15H,7,16-19,27H2,1H3.
What are the key properties of methyl 4-[[3-aminopropyl-(2-phenylmethoxybenzoyl)amino]methyl]benzoate?
methyl 4-[[3-aminopropyl-(2-phenylmethoxybenzoyl)amino]methyl]benzoate has a molecular weight of 432.52 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-aminopropyl-(2-phenylmethoxybenzoyl)amino]methyl]benzoate is sourced from PubChem (CID 143404942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).