3-[1-(dimethylamino)ethyl]-1-methoxybenzo[c]chromen-6-one;hydrochloride

C18H20ClNO3 — CID 90357121

IUPAC3-[1-(dimethylamino)ethyl]-1-methoxybenzo[c]chromen-6-one;hydrochloride
SMILESCOc1cc(C(C)N(C)C)cc2oc(=O)c3ccccc3c12.Cl
InChIInChI=1S/C18H19NO3.ClH/c1-11(19(2)3)12-9-15(21-4)17-13-7-5-6-8-14(13)18(20)22-16(17)10-12;/h5-11H,1-4H3;1H
InChIKeyUVRPPMSZRVZEQO-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.00
Rot. Bonds3

About 3-[1-(dimethylamino)ethyl]-1-methoxybenzo[c]chromen-6-one;hydrochloride

3-[1-(dimethylamino)ethyl]-1-methoxybenzo[c]chromen-6-one;hydrochloride (PubChem CID 90357121) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-[1-(dimethylamino)ethyl]-1-methoxybenzo[c]chromen-6-one;hydrochloride.

Molecular Properties

Compound Name3-[1-(dimethylamino)ethyl]-1-methoxybenzo[c]chromen-6-one;hydrochloride
PubChem CID90357121
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Name3-[1-(dimethylamino)ethyl]-1-methoxybenzo[c]chromen-6-one;hydrochloride
SMILESCOc1cc(C(C)N(C)C)cc2oc(=O)c3ccccc3c12.Cl
InChIInChI=1S/C18H19NO3.ClH/c1-11(19(2)3)12-9-15(21-4)17-13-7-5-6-8-14(13)18(20)22-16(17)10-12;/h5-11H,1-4H3;1H
InChIKeyUVRPPMSZRVZEQO-UHFFFAOYSA-N
XLogP4.00
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(dimethylamino)ethyl]-1-methoxybenzo[c]chromen-6-one;hydrochloride?
The IUPAC name of 3-[1-(dimethylamino)ethyl]-1-methoxybenzo[c]chromen-6-one;hydrochloride (CID 90357121) is 3-[1-(dimethylamino)ethyl]-1-methoxybenzo[c]chromen-6-one;hydrochloride.
What is the SMILES notation for 3-[1-(dimethylamino)ethyl]-1-methoxybenzo[c]chromen-6-one;hydrochloride?
The canonical SMILES for 3-[1-(dimethylamino)ethyl]-1-methoxybenzo[c]chromen-6-one;hydrochloride is COc1cc(C(C)N(C)C)cc2oc(=O)c3ccccc3c12.Cl.
What is the InChIKey of 3-[1-(dimethylamino)ethyl]-1-methoxybenzo[c]chromen-6-one;hydrochloride?
The InChIKey is UVRPPMSZRVZEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3.ClH/c1-11(19(2)3)12-9-15(21-4)17-13-7-5-6-8-14(13)18(20)22-16(17)10-12;/h5-11H,1-4H3;1H.
What are the key properties of 3-[1-(dimethylamino)ethyl]-1-methoxybenzo[c]chromen-6-one;hydrochloride?
3-[1-(dimethylamino)ethyl]-1-methoxybenzo[c]chromen-6-one;hydrochloride has a molecular weight of 333.82 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dimethylamino)ethyl]-1-methoxybenzo[c]chromen-6-one;hydrochloride is sourced from PubChem (CID 90357121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).