7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride

C25H32ClNO6 — CID 75366065

IUPAC7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride
SMILESCOc1ccc(CCNCC(O)COc2ccc3c(C)c(C)c(=O)oc3c2C)cc1OC.Cl
InChIInChI=1S/C25H31NO6.ClH/c1-15-16(2)25(28)32-24-17(3)21(9-7-20(15)24)31-14-19(27)13-26-11-10-18-6-8-22(29-4)23(12-18)30-5;/h6-9,12,19,26-27H,10-11,13-14H2,1-5H3;1H
InChIKeyRSFVZIHODRIFLC-UHFFFAOYSA-N
MW477.99 g/mol
LogP3.73
Rot. Bonds10

About 7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride

7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride (PubChem CID 75366065) has the molecular formula C25H32ClNO6 and a molecular weight of 477.99 g/mol. Its IUPAC name is 7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride.

Molecular Properties

Compound Name7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride
PubChem CID75366065
Molecular FormulaC25H32ClNO6
Molecular Weight477.99 g/mol
Exact Mass477.19
IUPAC Name7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride
SMILESCOc1ccc(CCNCC(O)COc2ccc3c(C)c(C)c(=O)oc3c2C)cc1OC.Cl
InChIInChI=1S/C25H31NO6.ClH/c1-15-16(2)25(28)32-24-17(3)21(9-7-20(15)24)31-14-19(27)13-26-11-10-18-6-8-22(29-4)23(12-18)30-5;/h6-9,12,19,26-27H,10-11,13-14H2,1-5H3;1H
InChIKeyRSFVZIHODRIFLC-UHFFFAOYSA-N
XLogP3.73
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 3030980
(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 2293480
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methoxypyrazin-2-yl)oxypropan-2-ol
CID 154279168
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-methoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471094
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 6217000
1-[4-(4-chloro-5-methyl-1H-imidazol-2-yl)phenoxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;dihydrochloride
CID 70391740
5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(5-methylhex-2-ynoxy)-1H-quinolin-2-one
CID 20570436
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
CID 35346022

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride?
The IUPAC name of 7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride (CID 75366065) is 7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride.
What is the SMILES notation for 7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride?
The canonical SMILES for 7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride is COc1ccc(CCNCC(O)COc2ccc3c(C)c(C)c(=O)oc3c2C)cc1OC.Cl.
What is the InChIKey of 7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride?
The InChIKey is RSFVZIHODRIFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6.ClH/c1-15-16(2)25(28)32-24-17(3)21(9-7-20(15)24)31-14-19(27)13-26-11-10-18-6-8-22(29-4)23(12-18)30-5;/h6-9,12,19,26-27H,10-11,13-14H2,1-5H3;1H.
What are the key properties of 7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride?
7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride has a molecular weight of 477.99 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride is sourced from PubChem (CID 75366065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).