3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one

C25H30N2O5 — CID 51000678

IUPAC3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one
SMILESCOc1cc2occ(CCCCN3CCN(c4cccc(O)c4)CC3)c(=O)c2cc1OC
InChIInChI=1S/C25H30N2O5/c1-30-23-15-21-22(16-24(23)31-2)32-17-18(25(21)29)6-3-4-9-26-10-12-27(13-11-26)19-7-5-8-20(28)14-19/h5,7-8,14-17,28H,3-4,6,9-13H2,1-2H3
InChIKeyPRIMEGXXBMBQFZ-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.66
Rot. Bonds8

About 3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one

3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one (PubChem CID 51000678) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one
PubChem CID51000678
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one
SMILESCOc1cc2occ(CCCCN3CCN(c4cccc(O)c4)CC3)c(=O)c2cc1OC
InChIInChI=1S/C25H30N2O5/c1-30-23-15-21-22(16-24(23)31-2)32-17-18(25(21)29)6-3-4-9-26-10-12-27(13-11-26)19-7-5-8-20(28)14-19/h5,7-8,14-17,28H,3-4,6,9-13H2,1-2H3
InChIKeyPRIMEGXXBMBQFZ-UHFFFAOYSA-N
XLogP3.66
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethyl-3-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]chromen-4-one
CID 67989763
6-methoxy-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]chromen-4-one
CID 51001825
3-[4-(2-fluoroethyl)piperazin-1-yl]phenol
CID 11206864
1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone
CID 18925
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 3236581
4-(3-hydroxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperazine-1-carboxamide
CID 112837389
3,4-dimethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224538
N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-7-methoxy-2H-chromene-3-carboxamide
CID 59178325
2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 164621183
2-methoxy-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 55662172
3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one
CID 71700964
N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide
CID 24889994

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one?
The IUPAC name of 3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one (CID 51000678) is 3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one.
What is the SMILES notation for 3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one?
The canonical SMILES for 3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one is COc1cc2occ(CCCCN3CCN(c4cccc(O)c4)CC3)c(=O)c2cc1OC.
What is the InChIKey of 3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one?
The InChIKey is PRIMEGXXBMBQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-30-23-15-21-22(16-24(23)31-2)32-17-18(25(21)29)6-3-4-9-26-10-12-27(13-11-26)19-7-5-8-20(28)14-19/h5,7-8,14-17,28H,3-4,6,9-13H2,1-2H3.
What are the key properties of 3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one?
3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one has a molecular weight of 438.52 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one is sourced from PubChem (CID 51000678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).