N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide

C25H33N3O4 — CID 139807632

IUPACN-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide
SMILESCOc1ccc(N2CCN(CCC3OCCc4cc(CC(=O)N(C)O)ccc43)CC2)cc1
InChIInChI=1S/C25H33N3O4/c1-26(30)25(29)18-19-3-8-23-20(17-19)10-16-32-24(23)9-11-27-12-14-28(15-13-27)21-4-6-22(31-2)7-5-21/h3-8,17,24,30H,9-16,18H2,1-2H3
InChIKeyRFYFXAMEZZFMET-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.91
Rot. Bonds7

About N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide

N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide (PubChem CID 139807632) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide
PubChem CID139807632
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC NameN-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide
SMILESCOc1ccc(N2CCN(CCC3OCCc4cc(CC(=O)N(C)O)ccc43)CC2)cc1
InChIInChI=1S/C25H33N3O4/c1-26(30)25(29)18-19-3-8-23-20(17-19)10-16-32-24(23)9-11-27-12-14-28(15-13-27)21-4-6-22(31-2)7-5-21/h3-8,17,24,30H,9-16,18H2,1-2H3
InChIKeyRFYFXAMEZZFMET-UHFFFAOYSA-N
XLogP2.91
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-phenylmethoxyacetamide
CID 139807702
2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide
CID 139807671
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine
CID 57245613
(1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea
CID 67633946
1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride
CID 23288867
2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide
CID 139807680
1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine
CID 134844665
4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]benzamide
CID 10270210
1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
CID 12686482
2-(2,3-dihydro-1-benzofuran-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 71706113
1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine
CID 12686486
1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride
CID 70082396

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide?
The IUPAC name of N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide (CID 139807632) is N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide.
What is the SMILES notation for N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide?
The canonical SMILES for N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide is COc1ccc(N2CCN(CCC3OCCc4cc(CC(=O)N(C)O)ccc43)CC2)cc1.
What is the InChIKey of N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide?
The InChIKey is RFYFXAMEZZFMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-26(30)25(29)18-19-3-8-23-20(17-19)10-16-32-24(23)9-11-27-12-14-28(15-13-27)21-4-6-22(31-2)7-5-21/h3-8,17,24,30H,9-16,18H2,1-2H3.
What are the key properties of N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide?
N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide has a molecular weight of 439.56 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide is sourced from PubChem (CID 139807632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).