2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one

C24H31N3O5 — CID 164861345

IUPAC2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
SMILESCOc1c(O)ccc2c(=O)c(O)c(-c3ccc(N(C)CCCCNCCCN)cc3)oc12
InChIInChI=1S/C24H31N3O5/c1-27(15-4-3-13-26-14-5-12-25)17-8-6-16(7-9-17)22-21(30)20(29)18-10-11-19(28)24(31-2)23(18)32-22/h6-11,26,28,30H,3-5,12-15,25H2,1-2H3
InChIKeyHHWYUCLMRKLCCQ-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.03
Rot. Bonds11

About 2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one

2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one (PubChem CID 164861345) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one.

Molecular Properties

Compound Name2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
PubChem CID164861345
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
SMILESCOc1c(O)ccc2c(=O)c(O)c(-c3ccc(N(C)CCCCNCCCN)cc3)oc12
InChIInChI=1S/C24H31N3O5/c1-27(15-4-3-13-26-14-5-12-25)17-8-6-16(7-9-17)22-21(30)20(29)18-10-11-19(28)24(31-2)23(18)32-22/h6-11,26,28,30H,3-5,12-15,25H2,1-2H3
InChIKeyHHWYUCLMRKLCCQ-UHFFFAOYSA-N
XLogP3.03
TPSA121.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[3-(4-aminobutylamino)propylamino]methyl]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
CID 164861194
2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
CID 164861320
3,7-dihydroxy-8-methoxy-2-[4-(4-phosphanylbutyl)phenyl]chromen-4-one
CID 164597648
2-[4-[4-[ethyl-[(2-methylphenyl)methyl]amino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxy-3-methylchromen-4-one
CID 165142373
2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one
CID 164861311
3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one
CID 164861216
7-hydroxy-8-methoxy-2-[4-[methyl(2-piperidin-1-ylethyl)amino]phenyl]chromen-4-one
CID 164861295
2-[4-(dimethylamino)phenyl]-3-hydroxybenzo[h]chromen-4-one
CID 2988186
2-(3,4-dihydroxyphenyl)-3,8-dihydroxy-7-methoxychromen-4-one
CID 18372853
2-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl-methylamino]phenyl]-7-(hydroxymethyl)-3,8-dimethoxychromen-4-one
CID 170778888
3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate
CID 121233655
2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one
CID 171546153

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one?
The IUPAC name of 2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one (CID 164861345) is 2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one.
What is the SMILES notation for 2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one?
The canonical SMILES for 2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one is COc1c(O)ccc2c(=O)c(O)c(-c3ccc(N(C)CCCCNCCCN)cc3)oc12.
What is the InChIKey of 2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one?
The InChIKey is HHWYUCLMRKLCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-27(15-4-3-13-26-14-5-12-25)17-8-6-16(7-9-17)22-21(30)20(29)18-10-11-19(28)24(31-2)23(18)32-22/h6-11,26,28,30H,3-5,12-15,25H2,1-2H3.
What are the key properties of 2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one?
2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one has a molecular weight of 441.53 g/mol, XLogP of 3.03, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-aminopropylamino)butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one is sourced from PubChem (CID 164861345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).