4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride

C23H28ClNO3 — CID 44668182

IUPAC4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride
SMILESCCCCc1cc(=O)oc2c(C)c(O)c(CNc3cccc(C)c3C)cc12.Cl
InChIInChI=1S/C23H27NO3.ClH/c1-5-6-9-17-12-21(25)27-23-16(4)22(26)18(11-19(17)23)13-24-20-10-7-8-14(2)15(20)3;/h7-8,10-12,24,26H,5-6,9,13H2,1-4H3;1H
InChIKeyPROBBWHAASZNCH-UHFFFAOYSA-N
MW401.93 g/mol
LogP5.80
Rot. Bonds6

About 4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride

4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride (PubChem CID 44668182) has the molecular formula C23H28ClNO3 and a molecular weight of 401.93 g/mol. Its IUPAC name is 4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride.

Molecular Properties

Compound Name4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride
PubChem CID44668182
Molecular FormulaC23H28ClNO3
Molecular Weight401.93 g/mol
Exact Mass401.18
IUPAC Name4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride
SMILESCCCCc1cc(=O)oc2c(C)c(O)c(CNc3cccc(C)c3C)cc12.Cl
InChIInChI=1S/C23H27NO3.ClH/c1-5-6-9-17-12-21(25)27-23-16(4)22(26)18(11-19(17)23)13-24-20-10-7-8-14(2)15(20)3;/h7-8,10-12,24,26H,5-6,9,13H2,1-4H3;1H
InChIKeyPROBBWHAASZNCH-UHFFFAOYSA-N
XLogP5.80
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.93
LogP ≤ 55.80
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'}

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Related Compounds

N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide
CID 34068677
4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride
CID 44667600
3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylbenzamide
CID 60537644
6-acetyl-7-hydroxy-8-methyl-4-pentylchromen-2-one
CID 122537751
4-butyl-8-methyl-7-phenylmethoxychromen-2-one
CID 2902407
2,4-dibromo-6-[(2,3-dimethylanilino)methyl]phenol
CID 126128843
2-[(2,3-dimethylanilino)methyl]phenol
CID 3236047
methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 7345361
4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one
CID 9345429
2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 75748254
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

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride?
The IUPAC name of 4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride (CID 44668182) is 4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride.
What is the SMILES notation for 4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride?
The canonical SMILES for 4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride is CCCCc1cc(=O)oc2c(C)c(O)c(CNc3cccc(C)c3C)cc12.Cl.
What is the InChIKey of 4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride?
The InChIKey is PROBBWHAASZNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3.ClH/c1-5-6-9-17-12-21(25)27-23-16(4)22(26)18(11-19(17)23)13-24-20-10-7-8-14(2)15(20)3;/h7-8,10-12,24,26H,5-6,9,13H2,1-4H3;1H.
What are the key properties of 4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride?
4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride has a molecular weight of 401.93 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-[(2,3-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one;hydrochloride is sourced from PubChem (CID 44668182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).