[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(8-ethoxy-2H-chromen-3-yl)methanone

C25H30N2O5 — CID 55712924

IUPAC[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(8-ethoxy-2H-chromen-3-yl)methanone
SMILESCCOc1cccc2c1OCC(C(=O)N1CCN(Cc3ccc(OC)c(OC)c3)CC1)=C2
InChIInChI=1S/C25H30N2O5/c1-4-31-22-7-5-6-19-15-20(17-32-24(19)22)25(28)27-12-10-26(11-13-27)16-18-8-9-21(29-2)23(14-18)30-3/h5-9,14-15H,4,10-13,16-17H2,1-3H3
InChIKeyRKPURWYVLYAEPZ-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.22
Rot. Bonds7

About [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(8-ethoxy-2H-chromen-3-yl)methanone

[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(8-ethoxy-2H-chromen-3-yl)methanone (PubChem CID 55712924) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(8-ethoxy-2H-chromen-3-yl)methanone.

Molecular Properties

Compound Name[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(8-ethoxy-2H-chromen-3-yl)methanone
PubChem CID55712924
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(8-ethoxy-2H-chromen-3-yl)methanone
SMILESCCOc1cccc2c1OCC(C(=O)N1CCN(Cc3ccc(OC)c(OC)c3)CC1)=C2
InChIInChI=1S/C25H30N2O5/c1-4-31-22-7-5-6-19-15-20(17-32-24(19)22)25(28)27-12-10-26(11-13-27)16-18-8-9-21(29-2)23(14-18)30-3/h5-9,14-15H,4,10-13,16-17H2,1-3H3
InChIKeyRKPURWYVLYAEPZ-UHFFFAOYSA-N
XLogP3.22
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-N-methyl-2H-chromene-3-carboxamide
CID 55712756
(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366613
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 31362194
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
(3,4-dimethoxyphenyl)-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methanone
CID 1015165
(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31332615
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
(4-benzylpiperazin-1-yl)-(5-methoxy-2H-chromen-3-yl)methanone;hydrochloride
CID 131720189
(3,4-dimethoxyphenyl)-[4-[(3-propan-2-yloxyphenyl)methyl]piperazin-1-yl]methanone
CID 55832003
(3,4-dimethoxyphenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1072244
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 1148322
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 55372151

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(8-ethoxy-2H-chromen-3-yl)methanone?
The IUPAC name of [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(8-ethoxy-2H-chromen-3-yl)methanone (CID 55712924) is [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(8-ethoxy-2H-chromen-3-yl)methanone.
What is the SMILES notation for [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(8-ethoxy-2H-chromen-3-yl)methanone?
The canonical SMILES for [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(8-ethoxy-2H-chromen-3-yl)methanone is CCOc1cccc2c1OCC(C(=O)N1CCN(Cc3ccc(OC)c(OC)c3)CC1)=C2.
What is the InChIKey of [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(8-ethoxy-2H-chromen-3-yl)methanone?
The InChIKey is RKPURWYVLYAEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-4-31-22-7-5-6-19-15-20(17-32-24(19)22)25(28)27-12-10-26(11-13-27)16-18-8-9-21(29-2)23(14-18)30-3/h5-9,14-15H,4,10-13,16-17H2,1-3H3.
What are the key properties of [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(8-ethoxy-2H-chromen-3-yl)methanone?
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(8-ethoxy-2H-chromen-3-yl)methanone has a molecular weight of 438.52 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(8-ethoxy-2H-chromen-3-yl)methanone is sourced from PubChem (CID 55712924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).