4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one;dihydrochloride

C28H30Cl2N2O3 — CID 90665119

IUPAC4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one;dihydrochloride
SMILESCc1cc2oc(=O)cc(-c3cccc(N)c3)c2c(C)c1-c1ccc(CN2CCOCC2)cc1.Cl.Cl
InChIInChI=1S/C28H28N2O3.2ClH/c1-18-14-25-28(24(16-26(31)33-25)22-4-3-5-23(29)15-22)19(2)27(18)21-8-6-20(7-9-21)17-30-10-12-32-13-11-30;;/h3-9,14-16H,10-13,17,29H2,1-2H3;2*1H
InChIKeyBJYIATQFIRWFIB-UHFFFAOYSA-N
MW513.47 g/mol
LogP6.00
Rot. Bonds4

About 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one;dihydrochloride

4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one;dihydrochloride (PubChem CID 90665119) has the molecular formula C28H30Cl2N2O3 and a molecular weight of 513.47 g/mol. Its IUPAC name is 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one;dihydrochloride.

Molecular Properties

Compound Name4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one;dihydrochloride
PubChem CID90665119
Molecular FormulaC28H30Cl2N2O3
Molecular Weight513.47 g/mol
Exact Mass512.16
IUPAC Name4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one;dihydrochloride
SMILESCc1cc2oc(=O)cc(-c3cccc(N)c3)c2c(C)c1-c1ccc(CN2CCOCC2)cc1.Cl.Cl
InChIInChI=1S/C28H28N2O3.2ClH/c1-18-14-25-28(24(16-26(31)33-25)22-4-3-5-23(29)15-22)19(2)27(18)21-8-6-20(7-9-21)17-30-10-12-32-13-11-30;;/h3-9,14-16H,10-13,17,29H2,1-2H3;2*1H
InChIKeyBJYIATQFIRWFIB-UHFFFAOYSA-N
XLogP6.00
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Morpholin-4-yl-benzo[f]chromen-3-one
CID 11277489
4-Morpholin-4-yl-benzo[g]chromen-2-one
CID 11346540
4-Morpholin-4-yl-benzo[h]chromen-2-one
CID 11471539
5,7-Dimethyl-6-[4-(morpholinomethyl)phenyl]-4-phenyl-chromen-2-one
CID 71515461
4-(3-Aminophenyl)-5,7-dimethyl-6-[4-(morpholinomethyl)phenyl]chromen-2-one
CID 71548930
4-[[4-(4-Methoxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
CID 665432
1-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-3H-benzo[f]chromen-3-one
CID 665748
4-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-6,7,8,9-tetrahydro-2H-benzo[g]chromen-2-one
CID 3706698
4-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
CID 4254447
4-[4-(Dimethylamino)anilino]benzo[h]chromen-2-one;hydrochloride
CID 57381060
4-[4-(Dimethylamino)anilino]-7,8,9,10-tetrahydrobenzo[h]chromen-2-one;hydrochloride
CID 57381292
5,7-Dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenyl-chromen-2-one
CID 71548928

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one;dihydrochloride?
The IUPAC name of 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one;dihydrochloride (CID 90665119) is 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one;dihydrochloride.
What is the SMILES notation for 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one;dihydrochloride?
The canonical SMILES for 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one;dihydrochloride is Cc1cc2oc(=O)cc(-c3cccc(N)c3)c2c(C)c1-c1ccc(CN2CCOCC2)cc1.Cl.Cl.
What is the InChIKey of 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one;dihydrochloride?
The InChIKey is BJYIATQFIRWFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3.2ClH/c1-18-14-25-28(24(16-26(31)33-25)22-4-3-5-23(29)15-22)19(2)27(18)21-8-6-20(7-9-21)17-30-10-12-32-13-11-30;;/h3-9,14-16H,10-13,17,29H2,1-2H3;2*1H.
What are the key properties of 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one;dihydrochloride?
4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one;dihydrochloride has a molecular weight of 513.47 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]chromen-2-one;dihydrochloride is sourced from PubChem (CID 90665119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).