[3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride

C21H28ClNO4 — CID 70554127

IUPAC[3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride
SMILESCCC(=O)Oc1cc2ccc(CCNC(C)C)cc2cc1OC(=O)CC.Cl
InChIInChI=1S/C21H27NO4.ClH/c1-5-20(23)25-18-12-16-8-7-15(9-10-22-14(3)4)11-17(16)13-19(18)26-21(24)6-2;/h7-8,11-14,22H,5-6,9-10H2,1-4H3;1H
InChIKeyKYXUPWDEHHFRJE-UHFFFAOYSA-N
MW393.91 g/mol
LogP4.43
Rot. Bonds8

About [3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride

[3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride (PubChem CID 70554127) has the molecular formula C21H28ClNO4 and a molecular weight of 393.91 g/mol. Its IUPAC name is [3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride.

Molecular Properties

Compound Name[3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride
PubChem CID70554127
Molecular FormulaC21H28ClNO4
Molecular Weight393.91 g/mol
Exact Mass393.17
IUPAC Name[3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride
SMILESCCC(=O)Oc1cc2ccc(CCNC(C)C)cc2cc1OC(=O)CC.Cl
InChIInChI=1S/C21H27NO4.ClH/c1-5-20(23)25-18-12-16-8-7-15(9-10-22-14(3)4)11-17(16)13-19(18)26-21(24)6-2;/h7-8,11-14,22H,5-6,9-10H2,1-4H3;1H
InChIKeyKYXUPWDEHHFRJE-UHFFFAOYSA-N
XLogP4.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride?
The IUPAC name of [3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride (CID 70554127) is [3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride.
What is the SMILES notation for [3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride?
The canonical SMILES for [3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride is CCC(=O)Oc1cc2ccc(CCNC(C)C)cc2cc1OC(=O)CC.Cl.
What is the InChIKey of [3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride?
The InChIKey is KYXUPWDEHHFRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4.ClH/c1-5-20(23)25-18-12-16-8-7-15(9-10-22-14(3)4)11-17(16)13-19(18)26-21(24)6-2;/h7-8,11-14,22H,5-6,9-10H2,1-4H3;1H.
What are the key properties of [3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride?
[3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride has a molecular weight of 393.91 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride is sourced from PubChem (CID 70554127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).