[[6-[(6-hydroxy-6-methoxy-2,2,4,4-tetramethylhexyl)amino]-5-(methylamino)-6-oxohexyl]amino] benzoate

C25H43N3O5 — CID 123810408

IUPAC[[6-[(6-hydroxy-6-methoxy-2,2,4,4-tetramethylhexyl)amino]-5-(methylamino)-6-oxohexyl]amino] benzoate
SMILESCNC(CCCCNOC(=O)c1ccccc1)C(=O)NCC(C)(C)CC(C)(C)CC(O)OC
InChIInChI=1S/C25H43N3O5/c1-24(2,16-21(29)32-6)17-25(3,4)18-27-22(30)20(26-5)14-10-11-15-28-33-23(31)19-12-8-7-9-13-19/h7-9,12-13,20-21,26,28-29H,10-11,14-18H2,1-6H3,(H,27,30)
InChIKeyINRYYRMABAPQKJ-UHFFFAOYSA-N
MW465.64 g/mol
LogP3.02
Rot. Bonds16

About [[6-[(6-hydroxy-6-methoxy-2,2,4,4-tetramethylhexyl)amino]-5-(methylamino)-6-oxohexyl]amino] benzoate

[[6-[(6-hydroxy-6-methoxy-2,2,4,4-tetramethylhexyl)amino]-5-(methylamino)-6-oxohexyl]amino] benzoate (PubChem CID 123810408) has the molecular formula C25H43N3O5 and a molecular weight of 465.64 g/mol. Its IUPAC name is [[6-[(6-hydroxy-6-methoxy-2,2,4,4-tetramethylhexyl)amino]-5-(methylamino)-6-oxohexyl]amino] benzoate.

Molecular Properties

Compound Name[[6-[(6-hydroxy-6-methoxy-2,2,4,4-tetramethylhexyl)amino]-5-(methylamino)-6-oxohexyl]amino] benzoate
PubChem CID123810408
Molecular FormulaC25H43N3O5
Molecular Weight465.64 g/mol
Exact Mass465.32
IUPAC Name[[6-[(6-hydroxy-6-methoxy-2,2,4,4-tetramethylhexyl)amino]-5-(methylamino)-6-oxohexyl]amino] benzoate
SMILESCNC(CCCCNOC(=O)c1ccccc1)C(=O)NCC(C)(C)CC(C)(C)CC(O)OC
InChIInChI=1S/C25H43N3O5/c1-24(2,16-21(29)32-6)17-25(3,4)18-27-22(30)20(26-5)14-10-11-15-28-33-23(31)19-12-8-7-9-13-19/h7-9,12-13,20-21,26,28-29H,10-11,14-18H2,1-6H3,(H,27,30)
InChIKeyINRYYRMABAPQKJ-UHFFFAOYSA-N
XLogP3.02
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[6-[(6-hydroxy-6-methoxy-2,2,4,4-tetramethylhexyl)amino]-5-(methylamino)-6-oxohexyl]amino] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate
CID 134386730
[[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate
CID 123944877
[[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate
CID 169437028
(3-phenylpropylamino) benzoate
CID 87745139
tert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate
CID 71275657
N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane
CID 90749527
N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;ethane;1-methoxypropane
CID 91472308
methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate
CID 11061840
[3-(5-hydroxypentanoylamino)propylamino] benzoate
CID 126587234
(2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 147395256
(2S)-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]-2-(hydroxyamino)hexanoic acid
CID 173282188
[2-(difluoromethoxy)ethylamino] benzoate
CID 163530382

Frequently Asked Questions

What is the IUPAC name of [[6-[(6-hydroxy-6-methoxy-2,2,4,4-tetramethylhexyl)amino]-5-(methylamino)-6-oxohexyl]amino] benzoate?
The IUPAC name of [[6-[(6-hydroxy-6-methoxy-2,2,4,4-tetramethylhexyl)amino]-5-(methylamino)-6-oxohexyl]amino] benzoate (CID 123810408) is [[6-[(6-hydroxy-6-methoxy-2,2,4,4-tetramethylhexyl)amino]-5-(methylamino)-6-oxohexyl]amino] benzoate.
What is the SMILES notation for [[6-[(6-hydroxy-6-methoxy-2,2,4,4-tetramethylhexyl)amino]-5-(methylamino)-6-oxohexyl]amino] benzoate?
The canonical SMILES for [[6-[(6-hydroxy-6-methoxy-2,2,4,4-tetramethylhexyl)amino]-5-(methylamino)-6-oxohexyl]amino] benzoate is CNC(CCCCNOC(=O)c1ccccc1)C(=O)NCC(C)(C)CC(C)(C)CC(O)OC.
What is the InChIKey of [[6-[(6-hydroxy-6-methoxy-2,2,4,4-tetramethylhexyl)amino]-5-(methylamino)-6-oxohexyl]amino] benzoate?
The InChIKey is INRYYRMABAPQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O5/c1-24(2,16-21(29)32-6)17-25(3,4)18-27-22(30)20(26-5)14-10-11-15-28-33-23(31)19-12-8-7-9-13-19/h7-9,12-13,20-21,26,28-29H,10-11,14-18H2,1-6H3,(H,27,30).
What are the key properties of [[6-[(6-hydroxy-6-methoxy-2,2,4,4-tetramethylhexyl)amino]-5-(methylamino)-6-oxohexyl]amino] benzoate?
[[6-[(6-hydroxy-6-methoxy-2,2,4,4-tetramethylhexyl)amino]-5-(methylamino)-6-oxohexyl]amino] benzoate has a molecular weight of 465.64 g/mol, XLogP of 3.02, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[(6-hydroxy-6-methoxy-2,2,4,4-tetramethylhexyl)amino]-5-(methylamino)-6-oxohexyl]amino] benzoate is sourced from PubChem (CID 123810408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).