2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]amino]oxyethyl nitrate

C19H25N3O7 — CID 19853106

IUPAC2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]amino]oxyethyl nitrate
SMILESCC(=O)N(CCNCC(O)COc1cccc2ccccc12)OCCO[N+](=O)[O-]
InChIInChI=1S/C19H25N3O7/c1-15(23)21(28-11-12-29-22(25)26)10-9-20-13-17(24)14-27-19-8-4-6-16-5-2-3-7-18(16)19/h2-8,17,20,24H,9-14H2,1H3
InChIKeyPRSUEVZLEXQDJS-UHFFFAOYSA-N
MW407.42 g/mol
LogP1.16
Rot. Bonds13

About 2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]amino]oxyethyl nitrate

2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]amino]oxyethyl nitrate (PubChem CID 19853106) has the molecular formula C19H25N3O7 and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]amino]oxyethyl nitrate.

Molecular Properties

Compound Name2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]amino]oxyethyl nitrate
PubChem CID19853106
Molecular FormulaC19H25N3O7
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]amino]oxyethyl nitrate
SMILESCC(=O)N(CCNCC(O)COc1cccc2ccccc12)OCCO[N+](=O)[O-]
InChIInChI=1S/C19H25N3O7/c1-15(23)21(28-11-12-29-22(25)26)10-9-20-13-17(24)14-27-19-8-4-6-16-5-2-3-7-18(16)19/h2-8,17,20,24H,9-14H2,1H3
InChIKeyPRSUEVZLEXQDJS-UHFFFAOYSA-N
XLogP1.16
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.16
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'}

Analyze 2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]amino]oxyethyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]amino]oxyethyl nitrate?
The IUPAC name of 2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]amino]oxyethyl nitrate (CID 19853106) is 2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]amino]oxyethyl nitrate.
What is the SMILES notation for 2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]amino]oxyethyl nitrate?
The canonical SMILES for 2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]amino]oxyethyl nitrate is CC(=O)N(CCNCC(O)COc1cccc2ccccc12)OCCO[N+](=O)[O-].
What is the InChIKey of 2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]amino]oxyethyl nitrate?
The InChIKey is PRSUEVZLEXQDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O7/c1-15(23)21(28-11-12-29-22(25)26)10-9-20-13-17(24)14-27-19-8-4-6-16-5-2-3-7-18(16)19/h2-8,17,20,24H,9-14H2,1H3.
What are the key properties of 2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]amino]oxyethyl nitrate?
2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]amino]oxyethyl nitrate has a molecular weight of 407.42 g/mol, XLogP of 1.16, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]amino]oxyethyl nitrate is sourced from PubChem (CID 19853106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).