7-[2-(dimethylamino)ethoxy]-2,2-dimethyl-5-pentyl-3H-chromen-4-one;hydrochloride

C20H32ClNO3 — CID 44523103

IUPAC7-[2-(dimethylamino)ethoxy]-2,2-dimethyl-5-pentyl-3H-chromen-4-one;hydrochloride
SMILESCCCCCc1cc(OCCN(C)C)cc2c1C(=O)CC(C)(C)O2.Cl
InChIInChI=1S/C20H31NO3.ClH/c1-6-7-8-9-15-12-16(23-11-10-21(4)5)13-18-19(15)17(22)14-20(2,3)24-18;/h12-13H,6-11,14H2,1-5H3;1H
InChIKeyNMJVXUXAOIJBRB-UHFFFAOYSA-N
MW369.93 g/mol
LogP4.53
Rot. Bonds8

About 7-[2-(dimethylamino)ethoxy]-2,2-dimethyl-5-pentyl-3H-chromen-4-one;hydrochloride

7-[2-(dimethylamino)ethoxy]-2,2-dimethyl-5-pentyl-3H-chromen-4-one;hydrochloride (PubChem CID 44523103) has the molecular formula C20H32ClNO3 and a molecular weight of 369.93 g/mol. Its IUPAC name is 7-[2-(dimethylamino)ethoxy]-2,2-dimethyl-5-pentyl-3H-chromen-4-one;hydrochloride.

Molecular Properties

Compound Name7-[2-(dimethylamino)ethoxy]-2,2-dimethyl-5-pentyl-3H-chromen-4-one;hydrochloride
PubChem CID44523103
Molecular FormulaC20H32ClNO3
Molecular Weight369.93 g/mol
Exact Mass369.21
IUPAC Name7-[2-(dimethylamino)ethoxy]-2,2-dimethyl-5-pentyl-3H-chromen-4-one;hydrochloride
SMILESCCCCCc1cc(OCCN(C)C)cc2c1C(=O)CC(C)(C)O2.Cl
InChIInChI=1S/C20H31NO3.ClH/c1-6-7-8-9-15-12-16(23-11-10-21(4)5)13-18-19(15)17(22)14-20(2,3)24-18;/h12-13H,6-11,14H2,1-5H3;1H
InChIKeyNMJVXUXAOIJBRB-UHFFFAOYSA-N
XLogP4.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.93
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(dimethylamino)ethoxy]-2,2-dimethyl-5-pentyl-3H-chromen-4-one;hydrochloride?
The IUPAC name of 7-[2-(dimethylamino)ethoxy]-2,2-dimethyl-5-pentyl-3H-chromen-4-one;hydrochloride (CID 44523103) is 7-[2-(dimethylamino)ethoxy]-2,2-dimethyl-5-pentyl-3H-chromen-4-one;hydrochloride.
What is the SMILES notation for 7-[2-(dimethylamino)ethoxy]-2,2-dimethyl-5-pentyl-3H-chromen-4-one;hydrochloride?
The canonical SMILES for 7-[2-(dimethylamino)ethoxy]-2,2-dimethyl-5-pentyl-3H-chromen-4-one;hydrochloride is CCCCCc1cc(OCCN(C)C)cc2c1C(=O)CC(C)(C)O2.Cl.
What is the InChIKey of 7-[2-(dimethylamino)ethoxy]-2,2-dimethyl-5-pentyl-3H-chromen-4-one;hydrochloride?
The InChIKey is NMJVXUXAOIJBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3.ClH/c1-6-7-8-9-15-12-16(23-11-10-21(4)5)13-18-19(15)17(22)14-20(2,3)24-18;/h12-13H,6-11,14H2,1-5H3;1H.
What are the key properties of 7-[2-(dimethylamino)ethoxy]-2,2-dimethyl-5-pentyl-3H-chromen-4-one;hydrochloride?
7-[2-(dimethylamino)ethoxy]-2,2-dimethyl-5-pentyl-3H-chromen-4-one;hydrochloride has a molecular weight of 369.93 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(dimethylamino)ethoxy]-2,2-dimethyl-5-pentyl-3H-chromen-4-one;hydrochloride is sourced from PubChem (CID 44523103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).