1-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]oxyethyl acetate

C21H27NO6 — CID 14010918

IUPAC1-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]oxyethyl acetate
SMILESCC(=O)OC(C)OC(=O)N(CC(O)COc1cccc2ccccc12)C(C)C
InChIInChI=1S/C21H27NO6/c1-14(2)22(21(25)28-16(4)27-15(3)23)12-18(24)13-26-20-11-7-9-17-8-5-6-10-19(17)20/h5-11,14,16,18,24H,12-13H2,1-4H3
InChIKeyHBWFUIQMOICLQJ-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.34
Rot. Bonds8

About 1-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]oxyethyl acetate

1-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]oxyethyl acetate (PubChem CID 14010918) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]oxyethyl acetate.

Molecular Properties

Compound Name1-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]oxyethyl acetate
PubChem CID14010918
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name1-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]oxyethyl acetate
SMILESCC(=O)OC(C)OC(=O)N(CC(O)COc1cccc2ccccc12)C(C)C
InChIInChI=1S/C21H27NO6/c1-14(2)22(21(25)28-16(4)27-15(3)23)12-18(24)13-26-20-11-7-9-17-8-5-6-10-19(17)20/h5-11,14,16,18,24H,12-13H2,1-4H3
InChIKeyHBWFUIQMOICLQJ-UHFFFAOYSA-N
XLogP3.34
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]oxyethyl acetate?
The IUPAC name of 1-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]oxyethyl acetate (CID 14010918) is 1-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]oxyethyl acetate.
What is the SMILES notation for 1-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]oxyethyl acetate?
The canonical SMILES for 1-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]oxyethyl acetate is CC(=O)OC(C)OC(=O)N(CC(O)COc1cccc2ccccc12)C(C)C.
What is the InChIKey of 1-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]oxyethyl acetate?
The InChIKey is HBWFUIQMOICLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-14(2)22(21(25)28-16(4)27-15(3)23)12-18(24)13-26-20-11-7-9-17-8-5-6-10-19(17)20/h5-11,14,16,18,24H,12-13H2,1-4H3.
What are the key properties of 1-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]oxyethyl acetate?
1-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]oxyethyl acetate has a molecular weight of 389.45 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]oxyethyl acetate is sourced from PubChem (CID 14010918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).