acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C23H31N3O5 — CID 142810201

IUPACacetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESC#C.C/C=C(/CNc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)OCC.CC
InChIInChI=1S/C19H23N3O5.C2H6.C2H2/c1-5-11(27-6-2)10-20-14-15(18(25)17(14)24)21-13-9-7-8-12(16(13)23)19(26)22(3)4;2*1-2/h5,7-9,20-21,23H,6,10H2,1-4H3;1-2H3;1-2H/b11-5-;;
InChIKeyIPDBLVLFPUHEEK-PHTSJKJYSA-N
MW429.52 g/mol
LogP3.06
Rot. Bonds8

About acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142810201) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Nameacetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID142810201
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Nameacetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESC#C.C/C=C(/CNc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)OCC.CC
InChIInChI=1S/C19H23N3O5.C2H6.C2H2/c1-5-11(27-6-2)10-20-14-15(18(25)17(14)24)21-13-9-7-8-12(16(13)23)19(26)22(3)4;2*1-2/h5,7-9,20-21,23H,6,10H2,1-4H3;1-2H3;1-2H/b11-5-;;
InChIKeyIPDBLVLFPUHEEK-PHTSJKJYSA-N
XLogP3.06
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(2-ethylbut-3-ynylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142856826
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137
ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180167
3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 143076838
ethane;3-[[5-(ethylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;propane
CID 142262584
2-hydroxy-N,N-dimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 10269833
3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
CID 142856720
3-[[3,4-dioxo-2-(1-phenylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10294828
3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide
CID 160573719
2-hydroxy-3-[[2-[1-(3-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 10159324
3-[[3,4-dioxo-2-(2-thiophen-2-ylpropan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10237645
3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736181

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142810201) is acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is C#C.C/C=C(/CNc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)OCC.CC.
What is the InChIKey of acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is IPDBLVLFPUHEEK-PHTSJKJYSA-N. The full InChI is InChI=1S/C19H23N3O5.C2H6.C2H2/c1-5-11(27-6-2)10-20-14-15(18(25)17(14)24)21-13-9-7-8-12(16(13)23)19(26)22(3)4;2*1-2/h5,7-9,20-21,23H,6,10H2,1-4H3;1-2H3;1-2H/b11-5-;;.
What are the key properties of acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 429.52 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142810201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).