ethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate

C36H38N2O6 — CID 57061018

IUPACethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccccc1NC(=O)c1ccc(CNC(=O)c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C36H38N2O6/c1-2-42-34(39)19-7-4-12-24-43-33-18-11-9-16-31(33)38-35(40)29-22-20-27(21-23-29)25-37-36(41)30-15-8-10-17-32(30)44-26-28-13-5-3-6-14-28/h3,5-6,8-11,13-18,20-23H,2,4,7,12,19,24-26H2,1H3,(H,37,41)(H,38,40)
InChIKeyKGNZMBRQQGILLS-UHFFFAOYSA-N
MW594.71 g/mol
LogP6.95
Rot. Bonds16

About ethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate

ethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate (PubChem CID 57061018) has the molecular formula C36H38N2O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is ethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate
PubChem CID57061018
Molecular FormulaC36H38N2O6
Molecular Weight594.71 g/mol
Exact Mass594.27
IUPAC Nameethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccccc1NC(=O)c1ccc(CNC(=O)c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C36H38N2O6/c1-2-42-34(39)19-7-4-12-24-43-33-18-11-9-16-31(33)38-35(40)29-22-20-27(21-23-29)25-37-36(41)30-15-8-10-17-32(30)44-26-28-13-5-3-6-14-28/h3,5-6,8-11,13-18,20-23H,2,4,7,12,19,24-26H2,1H3,(H,37,41)(H,38,40)
InChIKeyKGNZMBRQQGILLS-UHFFFAOYSA-N
XLogP6.95
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropoxy)-N-[[4-[[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]methyl]benzamide
CID 57267728
N-benzyl-2-[[4-[[2-(benzylcarbamoyl)phenoxy]methyl]phenyl]methoxy]benzamide
CID 101339913
ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate
CID 139804386
N-benzyl-2-[(4-carbamoylphenyl)methoxy]benzamide
CID 17465507
methyl 4-[[2-(benzylcarbamoyl)phenoxy]methyl]benzoate
CID 7981645
N-benzyl-2-[2-(2-ethoxyanilino)-2-oxoethoxy]benzamide
CID 7981661
N-benzyl-2-[[4-(2-ethoxyethoxy)benzoyl]amino]benzamide
CID 17112651
methyl 4-[(2-phenylmethoxyphenyl)carbamoyl]benzoate
CID 17178291
4-[[[2-(2-ethoxyethoxy)benzoyl]amino]methyl]benzoic acid
CID 119165428
2-hexoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131458
N-benzyl-2-[(4-fluorobenzoyl)amino]benzamide
CID 895615
N-benzyl-2-[[4-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 4952787

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate (CID 57061018) is ethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate is CCOC(=O)CCCCCOc1ccccc1NC(=O)c1ccc(CNC(=O)c2ccccc2OCc2ccccc2)cc1.
What is the InChIKey of ethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate?
The InChIKey is KGNZMBRQQGILLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O6/c1-2-42-34(39)19-7-4-12-24-43-33-18-11-9-16-31(33)38-35(40)29-22-20-27(21-23-29)25-37-36(41)30-15-8-10-17-32(30)44-26-28-13-5-3-6-14-28/h3,5-6,8-11,13-18,20-23H,2,4,7,12,19,24-26H2,1H3,(H,37,41)(H,38,40).
What are the key properties of ethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate?
ethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate has a molecular weight of 594.71 g/mol, XLogP of 6.95, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[[4-[[(2-phenylmethoxybenzoyl)amino]methyl]benzoyl]amino]phenoxy]hexanoate is sourced from PubChem (CID 57061018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).