[2-[acetyl-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]amino]sulfanylcyclopentyl] nitrate

C19H28ClN3O6S — CID 19852930

IUPAC[2-[acetyl-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]amino]sulfanylcyclopentyl] nitrate
SMILESCC(=O)N(CCNCC(O)COc1cc(C)ccc1Cl)SC1CCCC1O[N+](=O)[O-]
InChIInChI=1S/C19H28ClN3O6S/c1-13-6-7-16(20)18(10-13)28-12-15(25)11-21-8-9-22(14(2)24)30-19-5-3-4-17(19)29-23(26)27/h6-7,10,15,17,19,21,25H,3-5,8-9,11-12H2,1-2H3
InChIKeyZQYRZNUBVVAOPL-UHFFFAOYSA-N
MW461.97 g/mol
LogP2.60
Rot. Bonds12

About [2-[acetyl-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]amino]sulfanylcyclopentyl] nitrate

[2-[acetyl-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]amino]sulfanylcyclopentyl] nitrate (PubChem CID 19852930) has the molecular formula C19H28ClN3O6S and a molecular weight of 461.97 g/mol. Its IUPAC name is [2-[acetyl-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]amino]sulfanylcyclopentyl] nitrate.

Molecular Properties

Compound Name[2-[acetyl-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]amino]sulfanylcyclopentyl] nitrate
PubChem CID19852930
Molecular FormulaC19H28ClN3O6S
Molecular Weight461.97 g/mol
Exact Mass461.14
IUPAC Name[2-[acetyl-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]amino]sulfanylcyclopentyl] nitrate
SMILESCC(=O)N(CCNCC(O)COc1cc(C)ccc1Cl)SC1CCCC1O[N+](=O)[O-]
InChIInChI=1S/C19H28ClN3O6S/c1-13-6-7-16(20)18(10-13)28-12-15(25)11-21-8-9-22(14(2)24)30-19-5-3-4-17(19)29-23(26)27/h6-7,10,15,17,19,21,25H,3-5,8-9,11-12H2,1-2H3
InChIKeyZQYRZNUBVVAOPL-UHFFFAOYSA-N
XLogP2.60
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-oxoethoxy]ethyl nitrate
CID 19853047
N-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-sulfanylacetamide
CID 88621676
1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
CID 62671258
1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62640849
1-(cyclobutylamino)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 62415346
3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 10741960
1-(2,4-dichlorophenoxy)-3-[2-(dimethylamino)ethylamino]propan-2-ol
CID 60635084
1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-N-methylpiperidine-3-carboxamide
CID 75521225
2-[[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]amino]-N-propan-2-ylacetamide
CID 60909776
[(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate
CID 150042807
1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol
CID 63296401
1-(2,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60632864

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]amino]sulfanylcyclopentyl] nitrate?
The IUPAC name of [2-[acetyl-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]amino]sulfanylcyclopentyl] nitrate (CID 19852930) is [2-[acetyl-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]amino]sulfanylcyclopentyl] nitrate.
What is the SMILES notation for [2-[acetyl-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]amino]sulfanylcyclopentyl] nitrate?
The canonical SMILES for [2-[acetyl-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]amino]sulfanylcyclopentyl] nitrate is CC(=O)N(CCNCC(O)COc1cc(C)ccc1Cl)SC1CCCC1O[N+](=O)[O-].
What is the InChIKey of [2-[acetyl-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]amino]sulfanylcyclopentyl] nitrate?
The InChIKey is ZQYRZNUBVVAOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O6S/c1-13-6-7-16(20)18(10-13)28-12-15(25)11-21-8-9-22(14(2)24)30-19-5-3-4-17(19)29-23(26)27/h6-7,10,15,17,19,21,25H,3-5,8-9,11-12H2,1-2H3.
What are the key properties of [2-[acetyl-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]amino]sulfanylcyclopentyl] nitrate?
[2-[acetyl-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]amino]sulfanylcyclopentyl] nitrate has a molecular weight of 461.97 g/mol, XLogP of 2.60, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]amino]sulfanylcyclopentyl] nitrate is sourced from PubChem (CID 19852930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).