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

C26H35N3O3 — CID 139807671

IUPAC2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide
SMILESCCOc1ccc(N2CCN(CC[C@@H]3OCCc4cc(CC(=O)NC)ccc43)CC2)cc1
InChIInChI=1S/C26H35N3O3/c1-3-31-23-7-5-22(6-8-23)29-15-13-28(14-16-29)12-10-25-24-9-4-20(19-26(30)27-2)18-21(24)11-17-32-25/h4-9,18,25H,3,10-17,19H2,1-2H3,(H,27,30)/t25-/m0/s1
InChIKeyLQMPSHHEFOKUEN-VWLOTQADSA-N
MW437.58 g/mol
LogP3.20
Rot. Bonds8

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

2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide (PubChem CID 139807671) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide
PubChem CID139807671
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide
SMILESCCOc1ccc(N2CCN(CC[C@@H]3OCCc4cc(CC(=O)NC)ccc43)CC2)cc1
InChIInChI=1S/C26H35N3O3/c1-3-31-23-7-5-22(6-8-23)29-15-13-28(14-16-29)12-10-25-24-9-4-20(19-26(30)27-2)18-21(24)11-17-32-25/h4-9,18,25H,3,10-17,19H2,1-2H3,(H,27,30)/t25-/m0/s1
InChIKeyLQMPSHHEFOKUEN-VWLOTQADSA-N
XLogP3.20
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-phenylmethoxyacetamide
CID 139807702
2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide
CID 139807680
(1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea
CID 67633946
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
CID 54323207
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
4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]benzamide
CID 10270210
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]phenol;dihydrochloride
CID 23288826
1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene
CID 20522769
2-(4-ethoxyphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
CID 28784276

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide?
The IUPAC name of 2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide (CID 139807671) is 2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide?
The canonical SMILES for 2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide is CCOc1ccc(N2CCN(CC[C@@H]3OCCc4cc(CC(=O)NC)ccc43)CC2)cc1.
What is the InChIKey of 2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide?
The InChIKey is LQMPSHHEFOKUEN-VWLOTQADSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-3-31-23-7-5-22(6-8-23)29-15-13-28(14-16-29)12-10-25-24-9-4-20(19-26(30)27-2)18-21(24)11-17-32-25/h4-9,18,25H,3,10-17,19H2,1-2H3,(H,27,30)/t25-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide?
2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide has a molecular weight of 437.58 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide is sourced from PubChem (CID 139807671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).