[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate

C21H28N4O6 — CID 70380706

IUPAC[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate
SMILESO=C(NCCNCC(O)COc1cccc2ccccc12)N1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C21H28N4O6/c26-17(15-30-20-7-3-5-16-4-1-2-6-19(16)20)14-22-10-11-23-21(27)24-12-8-18(9-13-24)31-25(28)29/h1-7,17-18,22,26H,8-15H2,(H,23,27)
InChIKeyHWOILIYTTOBRIC-UHFFFAOYSA-N
MW432.48 g/mol
LogP1.55
Rot. Bonds10

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

[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate (PubChem CID 70380706) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is [1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate.

Molecular Properties

Compound Name[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate
PubChem CID70380706
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Name[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate
SMILESO=C(NCCNCC(O)COc1cccc2ccccc12)N1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C21H28N4O6/c26-17(15-30-20-7-3-5-16-4-1-2-6-19(16)20)14-22-10-11-23-21(27)24-12-8-18(9-13-24)31-25(28)29/h1-7,17-18,22,26H,8-15H2,(H,23,27)
InChIKeyHWOILIYTTOBRIC-UHFFFAOYSA-N
XLogP1.55
TPSA126.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.55
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 [1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate?
The IUPAC name of [1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate (CID 70380706) is [1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate.
What is the SMILES notation for [1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate?
The canonical SMILES for [1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate is O=C(NCCNCC(O)COc1cccc2ccccc12)N1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of [1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate?
The InChIKey is HWOILIYTTOBRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6/c26-17(15-30-20-7-3-5-16-4-1-2-6-19(16)20)14-22-10-11-23-21(27)24-12-8-18(9-13-24)31-25(28)29/h1-7,17-18,22,26H,8-15H2,(H,23,27).
What are the key properties of [1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate?
[1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate has a molecular weight of 432.48 g/mol, XLogP of 1.55, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethylcarbamoyl]piperidin-4-yl] nitrate is sourced from PubChem (CID 70380706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).