[[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate

C21H25N3O5 — CID 134386730

IUPAC[[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate
SMILESCNC(=O)C(CCCCNOC(=O)c1ccccc1)NOC(=O)c1ccccc1
InChIInChI=1S/C21H25N3O5/c1-22-19(25)18(24-29-21(27)17-12-6-3-7-13-17)14-8-9-15-23-28-20(26)16-10-4-2-5-11-16/h2-7,10-13,18,23-24H,8-9,14-15H2,1H3,(H,22,25)
InChIKeyANESAIOIAPLQLB-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.99
Rot. Bonds11

About [[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate

[[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate (PubChem CID 134386730) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate.

Molecular Properties

Compound Name[[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate
PubChem CID134386730
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate
SMILESCNC(=O)C(CCCCNOC(=O)c1ccccc1)NOC(=O)c1ccccc1
InChIInChI=1S/C21H25N3O5/c1-22-19(25)18(24-29-21(27)17-12-6-3-7-13-17)14-8-9-15-23-28-20(26)16-10-4-2-5-11-16/h2-7,10-13,18,23-24H,8-9,14-15H2,1H3,(H,22,25)
InChIKeyANESAIOIAPLQLB-UHFFFAOYSA-N
XLogP1.99
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[6-[(6-hydroxy-6-methoxy-2,2,4,4-tetramethylhexyl)amino]-5-(methylamino)-6-oxohexyl]amino] benzoate
CID 123810408
[[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate
CID 169437028
(3-phenylpropylamino) benzoate
CID 87745139
[[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate
CID 123944877
(2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 147395256
[2-(difluoromethoxy)ethylamino] benzoate
CID 163530382
[[1-methoxy-1-oxo-6-[(4-phenylmethoxypyrimidin-2-yl)amino]hexan-2-yl]amino] benzoate
CID 177180750
[[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate
CID 163764546
[3-(5-hydroxypentanoylamino)propylamino] benzoate
CID 126587234
(2S)-2-[[(2S)-2-(benzoyloxyamino)-3-methylbutanoyl]amino]propanoic acid
CID 153078663
6-benzamidohexan-2-yl benzoate
CID 67531968
2-(dodecylamino)oxycarbonylbenzoic acid
CID 139651025

Frequently Asked Questions

What is the IUPAC name of [[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate?
The IUPAC name of [[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate (CID 134386730) is [[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate.
What is the SMILES notation for [[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate?
The canonical SMILES for [[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate is CNC(=O)C(CCCCNOC(=O)c1ccccc1)NOC(=O)c1ccccc1.
What is the InChIKey of [[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate?
The InChIKey is ANESAIOIAPLQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-22-19(25)18(24-29-21(27)17-12-6-3-7-13-17)14-8-9-15-23-28-20(26)16-10-4-2-5-11-16/h2-7,10-13,18,23-24H,8-9,14-15H2,1H3,(H,22,25).
What are the key properties of [[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate?
[[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate has a molecular weight of 399.45 g/mol, XLogP of 1.99, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate is sourced from PubChem (CID 134386730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).