2-[2-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-2-oxoethoxy]ethyl nitrate

C19H25N3O7 — CID 70380718

IUPAC2-[2-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-2-oxoethoxy]ethyl nitrate
SMILESO=C(COCCO[N+](=O)[O-])NCCNCC(O)COc1cccc2ccccc12
InChIInChI=1S/C19H25N3O7/c23-16(13-28-18-7-3-5-15-4-1-2-6-17(15)18)12-20-8-9-21-19(24)14-27-10-11-29-22(25)26/h1-7,16,20,23H,8-14H2,(H,21,24)
InChIKeyFDYVJQMTNUMXDJ-UHFFFAOYSA-N
MW407.42 g/mol
LogP0.51
Rot. Bonds14

About 2-[2-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-2-oxoethoxy]ethyl nitrate

2-[2-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-2-oxoethoxy]ethyl nitrate (PubChem CID 70380718) has the molecular formula C19H25N3O7 and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-[2-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-2-oxoethoxy]ethyl nitrate.

Molecular Properties

Compound Name2-[2-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-2-oxoethoxy]ethyl nitrate
PubChem CID70380718
Molecular FormulaC19H25N3O7
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name2-[2-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-2-oxoethoxy]ethyl nitrate
SMILESO=C(COCCO[N+](=O)[O-])NCCNCC(O)COc1cccc2ccccc12
InChIInChI=1S/C19H25N3O7/c23-16(13-28-18-7-3-5-15-4-1-2-6-17(15)18)12-20-8-9-21-19(24)14-27-10-11-29-22(25)26/h1-7,16,20,23H,8-14H2,(H,21,24)
InChIKeyFDYVJQMTNUMXDJ-UHFFFAOYSA-N
XLogP0.51
TPSA132.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 50.51
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-2-oxoethoxy]ethyl nitrate?
The IUPAC name of 2-[2-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-2-oxoethoxy]ethyl nitrate (CID 70380718) is 2-[2-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-2-oxoethoxy]ethyl nitrate.
What is the SMILES notation for 2-[2-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-2-oxoethoxy]ethyl nitrate?
The canonical SMILES for 2-[2-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-2-oxoethoxy]ethyl nitrate is O=C(COCCO[N+](=O)[O-])NCCNCC(O)COc1cccc2ccccc12.
What is the InChIKey of 2-[2-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-2-oxoethoxy]ethyl nitrate?
The InChIKey is FDYVJQMTNUMXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O7/c23-16(13-28-18-7-3-5-15-4-1-2-6-17(15)18)12-20-8-9-21-19(24)14-27-10-11-29-22(25)26/h1-7,16,20,23H,8-14H2,(H,21,24).
What are the key properties of 2-[2-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-2-oxoethoxy]ethyl nitrate?
2-[2-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-2-oxoethoxy]ethyl nitrate has a molecular weight of 407.42 g/mol, XLogP of 0.51, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-2-oxoethoxy]ethyl nitrate is sourced from PubChem (CID 70380718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).