[4-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-4-oxobutan-2-yl] nitrate

C19H25N3O6 — CID 19852978

IUPAC[4-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-4-oxobutan-2-yl] nitrate
SMILESCC(CC(=O)NCCNCC(O)COc1cccc2ccccc12)O[N+](=O)[O-]
InChIInChI=1S/C19H25N3O6/c1-14(28-22(25)26)11-19(24)21-10-9-20-12-16(23)13-27-18-8-4-6-15-5-2-3-7-17(15)18/h2-8,14,16,20,23H,9-13H2,1H3,(H,21,24)
InChIKeyJRJCSKWVMONKEJ-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.27
Rot. Bonds12

About [4-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-4-oxobutan-2-yl] nitrate

[4-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-4-oxobutan-2-yl] nitrate (PubChem CID 19852978) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is [4-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-4-oxobutan-2-yl] nitrate.

Molecular Properties

Compound Name[4-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-4-oxobutan-2-yl] nitrate
PubChem CID19852978
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name[4-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-4-oxobutan-2-yl] nitrate
SMILESCC(CC(=O)NCCNCC(O)COc1cccc2ccccc12)O[N+](=O)[O-]
InChIInChI=1S/C19H25N3O6/c1-14(28-22(25)26)11-19(24)21-10-9-20-12-16(23)13-27-18-8-4-6-15-5-2-3-7-17(15)18/h2-8,14,16,20,23H,9-13H2,1H3,(H,21,24)
InChIKeyJRJCSKWVMONKEJ-UHFFFAOYSA-N
XLogP1.27
TPSA122.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-4-oxobutan-2-yl] nitrate?
The IUPAC name of [4-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-4-oxobutan-2-yl] nitrate (CID 19852978) is [4-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-4-oxobutan-2-yl] nitrate.
What is the SMILES notation for [4-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-4-oxobutan-2-yl] nitrate?
The canonical SMILES for [4-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-4-oxobutan-2-yl] nitrate is CC(CC(=O)NCCNCC(O)COc1cccc2ccccc12)O[N+](=O)[O-].
What is the InChIKey of [4-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-4-oxobutan-2-yl] nitrate?
The InChIKey is JRJCSKWVMONKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-14(28-22(25)26)11-19(24)21-10-9-20-12-16(23)13-27-18-8-4-6-15-5-2-3-7-17(15)18/h2-8,14,16,20,23H,9-13H2,1H3,(H,21,24).
What are the key properties of [4-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-4-oxobutan-2-yl] nitrate?
[4-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-4-oxobutan-2-yl] nitrate has a molecular weight of 391.42 g/mol, XLogP of 1.27, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-4-oxobutan-2-yl] nitrate is sourced from PubChem (CID 19852978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).