[2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate

C24H38N4O8 — CID 88621540

IUPAC[2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate
SMILESCNC(C=O)Oc1ccccc1OCC(O)CNC(C)(C)CNC(=O)CC1CCCCC1O[N+](=O)[O-]
InChIInChI=1S/C24H38N4O8/c1-24(2,16-26-22(31)12-17-8-4-5-9-19(17)36-28(32)33)27-13-18(30)15-34-20-10-6-7-11-21(20)35-23(14-29)25-3/h6-7,10-11,14,17-19,23,25,27,30H,4-5,8-9,12-13,15-16H2,1-3H3,(H,26,31)
InChIKeyNGVXLKCSIYWRIM-UHFFFAOYSA-N
MW510.59 g/mol
LogP1.19
Rot. Bonds16

About [2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate

[2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate (PubChem CID 88621540) has the molecular formula C24H38N4O8 and a molecular weight of 510.59 g/mol. Its IUPAC name is [2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate.

Molecular Properties

Compound Name[2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate
PubChem CID88621540
Molecular FormulaC24H38N4O8
Molecular Weight510.59 g/mol
Exact Mass510.27
IUPAC Name[2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate
SMILESCNC(C=O)Oc1ccccc1OCC(O)CNC(C)(C)CNC(=O)CC1CCCCC1O[N+](=O)[O-]
InChIInChI=1S/C24H38N4O8/c1-24(2,16-26-22(31)12-17-8-4-5-9-19(17)36-28(32)33)27-13-18(30)15-34-20-10-6-7-11-21(20)35-23(14-29)25-3/h6-7,10-11,14,17-19,23,25,27,30H,4-5,8-9,12-13,15-16H2,1-3H3,(H,26,31)
InChIKeyNGVXLKCSIYWRIM-UHFFFAOYSA-N
XLogP1.19
TPSA161.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate
CID 150042807
[2-[[[2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]methyl]cyclohexyl] nitrate
CID 70351672
[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399217
[4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
CID 70399450
[4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 88621560
[4-[[2-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
CID 70381503
[5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399573
[1-[3-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-3-methylbutanoyl]piperidin-4-yl] nitrate
CID 14210786
[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
[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
1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid
CID 157078518

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate?
The IUPAC name of [2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate (CID 88621540) is [2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate.
What is the SMILES notation for [2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate?
The canonical SMILES for [2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate is CNC(C=O)Oc1ccccc1OCC(O)CNC(C)(C)CNC(=O)CC1CCCCC1O[N+](=O)[O-].
What is the InChIKey of [2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate?
The InChIKey is NGVXLKCSIYWRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O8/c1-24(2,16-26-22(31)12-17-8-4-5-9-19(17)36-28(32)33)27-13-18(30)15-34-20-10-6-7-11-21(20)35-23(14-29)25-3/h6-7,10-11,14,17-19,23,25,27,30H,4-5,8-9,12-13,15-16H2,1-3H3,(H,26,31).
What are the key properties of [2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate?
[2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate has a molecular weight of 510.59 g/mol, XLogP of 1.19, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate is sourced from PubChem (CID 88621540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).