2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide

C23H29N3O3 — CID 139807680

IUPAC2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide
SMILESNC(=O)Cc1ccc2c(c1)CCOC2CCN1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C23H29N3O3/c24-23(28)16-17-1-6-21-18(15-17)8-14-29-22(21)7-9-25-10-12-26(13-11-25)19-2-4-20(27)5-3-19/h1-6,15,22,27H,7-14,16H2,(H2,24,28)
InChIKeyYRDBLZPMWMJTQC-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.25
Rot. Bonds6

About 2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide

2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide (PubChem CID 139807680) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide.

Molecular Properties

Compound Name2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide
PubChem CID139807680
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide
SMILESNC(=O)Cc1ccc2c(c1)CCOC2CCN1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C23H29N3O3/c24-23(28)16-17-1-6-21-18(15-17)8-14-29-22(21)7-9-25-10-12-26(13-11-25)19-2-4-20(27)5-3-19/h1-6,15,22,27H,7-14,16H2,(H2,24,28)
InChIKeyYRDBLZPMWMJTQC-UHFFFAOYSA-N
XLogP2.25
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide
CID 139807632
4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride
CID 23288826
2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide
CID 139807671
2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-phenylmethoxyacetamide
CID 139807702
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
CID 23288874
4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]benzamide
CID 10270210
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
CID 54323207
(1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea
CID 67633946
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine
CID 57245613
1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride
CID 23288867
bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride
CID 173295089
1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-pyridin-4-ylpiperazine
CID 23288910

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide?
The IUPAC name of 2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide (CID 139807680) is 2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide.
What is the SMILES notation for 2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide?
The canonical SMILES for 2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide is NC(=O)Cc1ccc2c(c1)CCOC2CCN1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of 2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide?
The InChIKey is YRDBLZPMWMJTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c24-23(28)16-17-1-6-21-18(15-17)8-14-29-22(21)7-9-25-10-12-26(13-11-25)19-2-4-20(27)5-3-19/h1-6,15,22,27H,7-14,16H2,(H2,24,28).
What are the key properties of 2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide?
2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide has a molecular weight of 395.50 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide is sourced from PubChem (CID 139807680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).