ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate

C31H36N2O6 — CID 18791264

IUPACethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cc(C)ccc1N(C)C(=O)c1ccc(NC(=O)c2ccccc2OC)cc1
InChIInChI=1S/C31H36N2O6/c1-5-38-29(34)13-7-6-10-20-39-28-21-22(2)14-19-26(28)33(3)31(36)23-15-17-24(18-16-23)32-30(35)25-11-8-9-12-27(25)37-4/h8-9,11-12,14-19,21H,5-7,10,13,20H2,1-4H3,(H,32,35)
InChIKeyYXARBGDHFLNWFU-UHFFFAOYSA-N
MW532.64 g/mol
LogP6.03
Rot. Bonds13

About ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate

ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate (PubChem CID 18791264) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
PubChem CID18791264
Molecular FormulaC31H36N2O6
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC Nameethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cc(C)ccc1N(C)C(=O)c1ccc(NC(=O)c2ccccc2OC)cc1
InChIInChI=1S/C31H36N2O6/c1-5-38-29(34)13-7-6-10-20-39-28-21-22(2)14-19-26(28)33(3)31(36)23-15-17-24(18-16-23)32-30(35)25-11-8-9-12-27(25)37-4/h8-9,11-12,14-19,21H,5-7,10,13,20H2,1-4H3,(H,32,35)
InChIKeyYXARBGDHFLNWFU-UHFFFAOYSA-N
XLogP6.03
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate with MolForge

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Related Compounds

6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 18791608
ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 22010990
ethyl 4-[2-[methyl-[4-[(2-phenylmethoxybenzoyl)amino]benzoyl]amino]phenoxy]butanoate
CID 139804386
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-oxo-6-(pyridin-4-ylamino)hexoxy]phenyl]benzamide;dihydrochloride
CID 18791210
tert-butyl N-[3-[2-[[4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791635
6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 22010617
4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
CID 70058200
ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 18355285
4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride
CID 18791660
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid
CID 18791632
6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid
CID 22010932
tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791287

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate?
The IUPAC name of ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate (CID 18791264) is ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate?
The canonical SMILES for ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate is CCOC(=O)CCCCCOc1cc(C)ccc1N(C)C(=O)c1ccc(NC(=O)c2ccccc2OC)cc1.
What is the InChIKey of ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate?
The InChIKey is YXARBGDHFLNWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-5-38-29(34)13-7-6-10-20-39-28-21-22(2)14-19-26(28)33(3)31(36)23-15-17-24(18-16-23)32-30(35)25-11-8-9-12-27(25)37-4/h8-9,11-12,14-19,21H,5-7,10,13,20H2,1-4H3,(H,32,35).
What are the key properties of ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate?
ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate has a molecular weight of 532.64 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate is sourced from PubChem (CID 18791264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).