3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride

C22H26ClNO4 — CID 44668155

IUPAC3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride
SMILESCOCCCNCc1c(O)ccc2c(C)c(Cc3ccccc3)c(=O)oc12.Cl
InChIInChI=1S/C22H25NO4.ClH/c1-15-17-9-10-20(24)19(14-23-11-6-12-26-2)21(17)27-22(25)18(15)13-16-7-4-3-5-8-16;/h3-5,7-10,23-24H,6,11-14H2,1-2H3;1H
InChIKeyPYYKGZXJSMVYGG-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.95
Rot. Bonds8

About 3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride

3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride (PubChem CID 44668155) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is 3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride.

Molecular Properties

Compound Name3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride
PubChem CID44668155
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride
SMILESCOCCCNCc1c(O)ccc2c(C)c(Cc3ccccc3)c(=O)oc12.Cl
InChIInChI=1S/C22H25NO4.ClH/c1-15-17-9-10-20(24)19(14-23-11-6-12-26-2)21(17)27-22(25)18(15)13-16-7-4-3-5-8-16;/h3-5,7-10,23-24H,6,11-14H2,1-2H3;1H
InChIKeyPYYKGZXJSMVYGG-UHFFFAOYSA-N
XLogP3.95
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 44667308
3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride
CID 45370546
3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride
CID 44668101
3-benzyl-7,8-dihydroxy-4-methylchromen-2-one
CID 5428528
3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7574521
3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
CID 22310303
2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 6081282
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4900576
7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-(4-methoxyphenyl)chromen-2-one;hydrochloride
CID 45369663
8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride
CID 44668199
methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride
CID 45370215
1-[[3-(2-methoxyethoxy)propylamino]methyl]naphthalen-2-ol
CID 28720750

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride?
The IUPAC name of 3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride (CID 44668155) is 3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride.
What is the SMILES notation for 3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride?
The canonical SMILES for 3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride is COCCCNCc1c(O)ccc2c(C)c(Cc3ccccc3)c(=O)oc12.Cl.
What is the InChIKey of 3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride?
The InChIKey is PYYKGZXJSMVYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4.ClH/c1-15-17-9-10-20(24)19(14-23-11-6-12-26-2)21(17)27-22(25)18(15)13-16-7-4-3-5-8-16;/h3-5,7-10,23-24H,6,11-14H2,1-2H3;1H.
What are the key properties of 3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride?
3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride is sourced from PubChem (CID 44668155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).