2-[4-[[3-(4-aminobutylamino)propylamino]methyl]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one

C24H31N3O5 — CID 164861194

IUPAC2-[4-[[3-(4-aminobutylamino)propylamino]methyl]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
SMILESCOc1c(O)ccc2c(=O)c(O)c(-c3ccc(CNCCCNCCCCN)cc3)oc12
InChIInChI=1S/C24H31N3O5/c1-31-24-19(28)10-9-18-20(29)21(30)22(32-23(18)24)17-7-5-16(6-8-17)15-27-14-4-13-26-12-3-2-11-25/h5-10,26-28,30H,2-4,11-15,25H2,1H3
InChIKeyDNXLUDOUFITNRN-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.69
Rot. Bonds12

About 2-[4-[[3-(4-aminobutylamino)propylamino]methyl]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one

2-[4-[[3-(4-aminobutylamino)propylamino]methyl]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one (PubChem CID 164861194) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[4-[[3-(4-aminobutylamino)propylamino]methyl]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one.

Molecular Properties

Compound Name2-[4-[[3-(4-aminobutylamino)propylamino]methyl]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
PubChem CID164861194
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name2-[4-[[3-(4-aminobutylamino)propylamino]methyl]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
SMILESCOc1c(O)ccc2c(=O)c(O)c(-c3ccc(CNCCCNCCCCN)cc3)oc12
InChIInChI=1S/C24H31N3O5/c1-31-24-19(28)10-9-18-20(29)21(30)22(32-23(18)24)17-7-5-16(6-8-17)15-27-14-4-13-26-12-3-2-11-25/h5-10,26-28,30H,2-4,11-15,25H2,1H3
InChIKeyDNXLUDOUFITNRN-UHFFFAOYSA-N
XLogP2.69
TPSA129.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-aminobutylamino)propylamino]methyl]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one?
The IUPAC name of 2-[4-[[3-(4-aminobutylamino)propylamino]methyl]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one (CID 164861194) is 2-[4-[[3-(4-aminobutylamino)propylamino]methyl]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one.
What is the SMILES notation for 2-[4-[[3-(4-aminobutylamino)propylamino]methyl]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one?
The canonical SMILES for 2-[4-[[3-(4-aminobutylamino)propylamino]methyl]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one is COc1c(O)ccc2c(=O)c(O)c(-c3ccc(CNCCCNCCCCN)cc3)oc12.
What is the InChIKey of 2-[4-[[3-(4-aminobutylamino)propylamino]methyl]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one?
The InChIKey is DNXLUDOUFITNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-31-24-19(28)10-9-18-20(29)21(30)22(32-23(18)24)17-7-5-16(6-8-17)15-27-14-4-13-26-12-3-2-11-25/h5-10,26-28,30H,2-4,11-15,25H2,1H3.
What are the key properties of 2-[4-[[3-(4-aminobutylamino)propylamino]methyl]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one?
2-[4-[[3-(4-aminobutylamino)propylamino]methyl]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one has a molecular weight of 441.53 g/mol, XLogP of 2.69, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-aminobutylamino)propylamino]methyl]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one is sourced from PubChem (CID 164861194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).