[5-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-5-oxopentan-2-yl] nitrate

C20H27N3O6 — CID 19852944

IUPAC[5-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-5-oxopentan-2-yl] nitrate
SMILESCC(CCC(=O)NCCNCC(O)COc1cccc2ccccc12)O[N+](=O)[O-]
InChIInChI=1S/C20H27N3O6/c1-15(29-23(26)27)9-10-20(25)22-12-11-21-13-17(24)14-28-19-8-4-6-16-5-2-3-7-18(16)19/h2-8,15,17,21,24H,9-14H2,1H3,(H,22,25)
InChIKeyHQSUFAXZRKNMTN-UHFFFAOYSA-N
MW405.45 g/mol
LogP1.66
Rot. Bonds13

About [5-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-5-oxopentan-2-yl] nitrate

[5-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-5-oxopentan-2-yl] nitrate (PubChem CID 19852944) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is [5-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-5-oxopentan-2-yl] nitrate.

Molecular Properties

Compound Name[5-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-5-oxopentan-2-yl] nitrate
PubChem CID19852944
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name[5-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-5-oxopentan-2-yl] nitrate
SMILESCC(CCC(=O)NCCNCC(O)COc1cccc2ccccc12)O[N+](=O)[O-]
InChIInChI=1S/C20H27N3O6/c1-15(29-23(26)27)9-10-20(25)22-12-11-21-13-17(24)14-28-19-8-4-6-16-5-2-3-7-18(16)19/h2-8,15,17,21,24H,9-14H2,1H3,(H,22,25)
InChIKeyHQSUFAXZRKNMTN-UHFFFAOYSA-N
XLogP1.66
TPSA122.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.66
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 [5-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-5-oxopentan-2-yl] nitrate?
The IUPAC name of [5-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-5-oxopentan-2-yl] nitrate (CID 19852944) is [5-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-5-oxopentan-2-yl] nitrate.
What is the SMILES notation for [5-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-5-oxopentan-2-yl] nitrate?
The canonical SMILES for [5-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-5-oxopentan-2-yl] nitrate is CC(CCC(=O)NCCNCC(O)COc1cccc2ccccc12)O[N+](=O)[O-].
What is the InChIKey of [5-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-5-oxopentan-2-yl] nitrate?
The InChIKey is HQSUFAXZRKNMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-15(29-23(26)27)9-10-20(25)22-12-11-21-13-17(24)14-28-19-8-4-6-16-5-2-3-7-18(16)19/h2-8,15,17,21,24H,9-14H2,1H3,(H,22,25).
What are the key properties of [5-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-5-oxopentan-2-yl] nitrate?
[5-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-5-oxopentan-2-yl] nitrate has a molecular weight of 405.45 g/mol, XLogP of 1.66, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylamino]-5-oxopentan-2-yl] nitrate is sourced from PubChem (CID 19852944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).