acetylene;N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]methanimidamide;ethane

C26H34N4O3 — CID 142962080

IUPACacetylene;N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]methanimidamide;ethane
SMILESC#C.CC.CCN(/C=N/Cc1ccc(OC)nc1)CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H26N4O3.C2H6.C2H2/c1-3-25(16-23-14-17-10-11-20(29-2)24-15-17)12-6-7-13-26-21(27)18-8-4-5-9-19(18)22(26)28;2*1-2/h4-5,8-11,15-16H,3,6-7,12-14H2,1-2H3;1-2H3;1-2H/b23-16+;;
InChIKeyBGTXGZQFLQITCH-CGSMVWNQSA-N
MW450.58 g/mol
LogP4.29
Rot. Bonds10

About acetylene;N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]methanimidamide;ethane

acetylene;N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]methanimidamide;ethane (PubChem CID 142962080) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is acetylene;N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]methanimidamide;ethane.

Molecular Properties

Compound Nameacetylene;N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]methanimidamide;ethane
PubChem CID142962080
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Nameacetylene;N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]methanimidamide;ethane
SMILESC#C.CC.CCN(/C=N/Cc1ccc(OC)nc1)CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H26N4O3.C2H6.C2H2/c1-3-25(16-23-14-17-10-11-20(29-2)24-15-17)12-6-7-13-26-21(27)18-8-4-5-9-19(18)22(26)28;2*1-2/h4-5,8-11,15-16H,3,6-7,12-14H2,1-2H3;1-2H3;1-2H/b23-16+;;
InChIKeyBGTXGZQFLQITCH-CGSMVWNQSA-N
XLogP4.29
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(6-methoxy-3-pyridinyl)propyl]isoindole-1,3-dione
CID 146273598
2-[8-[ethyl(phenylmethoxy)amino]octyl]isoindole-1,3-dione
CID 87280091
5-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]-N-ethyl-1-(6-methoxy-3-pyridinyl)-N-methylpyrazole-3-carboxamide
CID 58806815
2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151772
2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione
CID 18088542
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione
CID 18151884
2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione
CID 2966288
[6-(1,3-dioxoisoindol-2-yl)-4-formyl-1-[4-(6-methoxy-3-pyridinyl)phenyl]hexan-3-yl] formate
CID 87300927
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid
CID 68960984
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]methanimidamide;ethane?
The IUPAC name of acetylene;N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]methanimidamide;ethane (CID 142962080) is acetylene;N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]methanimidamide;ethane.
What is the SMILES notation for acetylene;N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]methanimidamide;ethane?
The canonical SMILES for acetylene;N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]methanimidamide;ethane is C#C.CC.CCN(/C=N/Cc1ccc(OC)nc1)CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of acetylene;N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]methanimidamide;ethane?
The InChIKey is BGTXGZQFLQITCH-CGSMVWNQSA-N. The full InChI is InChI=1S/C22H26N4O3.C2H6.C2H2/c1-3-25(16-23-14-17-10-11-20(29-2)24-15-17)12-6-7-13-26-21(27)18-8-4-5-9-19(18)22(26)28;2*1-2/h4-5,8-11,15-16H,3,6-7,12-14H2,1-2H3;1-2H3;1-2H/b23-16+;;.
What are the key properties of acetylene;N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]methanimidamide;ethane?
acetylene;N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]methanimidamide;ethane has a molecular weight of 450.58 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]methanimidamide;ethane is sourced from PubChem (CID 142962080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).