(4-ethylpiperazin-1-yl)-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)methanone

C22H26N2O3 — CID 142739977

IUPAC(4-ethylpiperazin-1-yl)-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)methanone
SMILESCCN1CCN(C(=O)c2c3c(c4ccccc4c2O)OC(C)(C)C=C3)CC1
InChIInChI=1S/C22H26N2O3/c1-4-23-11-13-24(14-12-23)21(26)18-17-9-10-22(2,3)27-20(17)16-8-6-5-7-15(16)19(18)25/h5-10,25H,4,11-14H2,1-3H3
InChIKeyTULBHBKPZBHMMR-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.51
Rot. Bonds2

About (4-ethylpiperazin-1-yl)-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)methanone

(4-ethylpiperazin-1-yl)-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)methanone (PubChem CID 142739977) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)methanone
PubChem CID142739977
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(4-ethylpiperazin-1-yl)-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)methanone
SMILESCCN1CCN(C(=O)c2c3c(c4ccccc4c2O)OC(C)(C)C=C3)CC1
InChIInChI=1S/C22H26N2O3/c1-4-23-11-13-24(14-12-23)21(26)18-17-9-10-22(2,3)27-20(17)16-8-6-5-7-15(16)19(18)25/h5-10,25H,4,11-14H2,1-3H3
InChIKeyTULBHBKPZBHMMR-UHFFFAOYSA-N
XLogP3.51
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(2-bromo-6-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
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5-bromo-4,4,10,10-tetramethyl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),8(13),11,14,16-hexaene
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(4-ethylpiperazin-1-yl)-(1-methyl-4-phenylpyrrol-2-yl)methanone
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(3-amino-2,6-difluorophenyl)-(4-ethylpiperazin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)methanone (CID 142739977) is (4-ethylpiperazin-1-yl)-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)methanone is CCN1CCN(C(=O)c2c3c(c4ccccc4c2O)OC(C)(C)C=C3)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)methanone?
The InChIKey is TULBHBKPZBHMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-23-11-13-24(14-12-23)21(26)18-17-9-10-22(2,3)27-20(17)16-8-6-5-7-15(16)19(18)25/h5-10,25H,4,11-14H2,1-3H3.
What are the key properties of (4-ethylpiperazin-1-yl)-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)methanone?
(4-ethylpiperazin-1-yl)-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)methanone has a molecular weight of 366.46 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)methanone is sourced from PubChem (CID 142739977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).