[3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate

C20H33N5O6 — CID 70380503

IUPAC[3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate
SMILESCN1CNc2cccc(OCC(O)CNC(C)(C)CNC(=O)C(C)(C)CO[N+](=O)[O-])c21
InChIInChI=1S/C20H33N5O6/c1-19(2,12-31-25(28)29)18(27)21-11-20(3,4)23-9-14(26)10-30-16-8-6-7-15-17(16)24(5)13-22-15/h6-8,14,22-23,26H,9-13H2,1-5H3,(H,21,27)
InChIKeyLFFUXSNEELECSG-UHFFFAOYSA-N
MW439.51 g/mol
LogP0.96
Rot. Bonds12

About [3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate

[3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate (PubChem CID 70380503) has the molecular formula C20H33N5O6 and a molecular weight of 439.51 g/mol. Its IUPAC name is [3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate.

Molecular Properties

Compound Name[3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate
PubChem CID70380503
Molecular FormulaC20H33N5O6
Molecular Weight439.51 g/mol
Exact Mass439.24
IUPAC Name[3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate
SMILESCN1CNc2cccc(OCC(O)CNC(C)(C)CNC(=O)C(C)(C)CO[N+](=O)[O-])c21
InChIInChI=1S/C20H33N5O6/c1-19(2,12-31-25(28)29)18(27)21-11-20(3,4)23-9-14(26)10-30-16-8-6-7-15-17(16)24(5)13-22-15/h6-8,14,22-23,26H,9-13H2,1-5H3,(H,21,27)
InChIKeyLFFUXSNEELECSG-UHFFFAOYSA-N
XLogP0.96
TPSA138.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate 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

[3-[[2-[[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate
CID 70380767
[5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399573
[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399217
[4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 88621560
2,2,2-trifluoro-N-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]acetamide
CID 542557
[4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
CID 70399450
[4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 70399881
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596
1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 115475954
[4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
CID 70381503
3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dioxoisoindol-2-yl]propyl nitrate
CID 70470728
[2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate
CID 88621540

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate?
The IUPAC name of [3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate (CID 70380503) is [3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate.
What is the SMILES notation for [3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate?
The canonical SMILES for [3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate is CN1CNc2cccc(OCC(O)CNC(C)(C)CNC(=O)C(C)(C)CO[N+](=O)[O-])c21.
What is the InChIKey of [3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate?
The InChIKey is LFFUXSNEELECSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O6/c1-19(2,12-31-25(28)29)18(27)21-11-20(3,4)23-9-14(26)10-30-16-8-6-7-15-17(16)24(5)13-22-15/h6-8,14,22-23,26H,9-13H2,1-5H3,(H,21,27).
What are the key properties of [3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate?
[3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate has a molecular weight of 439.51 g/mol, XLogP of 0.96, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[[2-hydroxy-3-[(3-methyl-1,2-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-2,2-dimethyl-3-oxopropyl] nitrate is sourced from PubChem (CID 70380503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).