4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride

C22H26ClNO3 — CID 44667600

IUPAC4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride
SMILESCCCCc1cc(=O)oc2c(CNc3cc(C)ccc3C)c(O)ccc12.Cl
InChIInChI=1S/C22H25NO3.ClH/c1-4-5-6-16-12-21(25)26-22-17(16)9-10-20(24)18(22)13-23-19-11-14(2)7-8-15(19)3;/h7-12,23-24H,4-6,13H2,1-3H3;1H
InChIKeyPIYWYMAKNYJJNS-UHFFFAOYSA-N
MW387.91 g/mol
LogP5.49
Rot. Bonds6

About 4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride

4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride (PubChem CID 44667600) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is 4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride.

Molecular Properties

Compound Name4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride
PubChem CID44667600
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride
SMILESCCCCc1cc(=O)oc2c(CNc3cc(C)ccc3C)c(O)ccc12.Cl
InChIInChI=1S/C22H25NO3.ClH/c1-4-5-6-16-12-21(25)26-22-17(16)9-10-20(24)18(22)13-23-19-11-14(2)7-8-15(19)3;/h7-12,23-24H,4-6,13H2,1-3H3;1H
InChIKeyPIYWYMAKNYJJNS-UHFFFAOYSA-N
XLogP5.49
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-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

4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride
CID 45370577
(2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid
CID 42235240
2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 75748254
4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one
CID 9345429
4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride
CID 44668182
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5417027
4-butyl-6-methylchromen-2-one
CID 6613364
(2R)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-4-methylpentanoic acid
CID 5417021
7-hydroxy-8-(piperidin-1-ylmethyl)-4-propylchromen-2-one
CID 5322247
4-butyl-6-methylchromen-2-one;formonitrile
CID 6613363
7-hydroxy-8-propan-2-yl-4-propylchromen-2-one
CID 89426551
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate
CID 7081826

Frequently Asked Questions

What is the IUPAC name of 4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride?
The IUPAC name of 4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride (CID 44667600) is 4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride.
What is the SMILES notation for 4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride?
The canonical SMILES for 4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride is CCCCc1cc(=O)oc2c(CNc3cc(C)ccc3C)c(O)ccc12.Cl.
What is the InChIKey of 4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride?
The InChIKey is PIYWYMAKNYJJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3.ClH/c1-4-5-6-16-12-21(25)26-22-17(16)9-10-20(24)18(22)13-23-19-11-14(2)7-8-15(19)3;/h7-12,23-24H,4-6,13H2,1-3H3;1H.
What are the key properties of 4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride?
4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride has a molecular weight of 387.91 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride is sourced from PubChem (CID 44667600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).