3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne

C25H38N4O5 — CID 142810369

IUPAC3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne
SMILESC#CC.CC.CO/C(=C\CN(C)C)CNC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1O
InChIInChI=1S/C20H28N4O5.C3H4.C2H6/c1-23(2)10-9-12(29-5)11-21-15-16(19(27)18(15)26)22-14-8-6-7-13(17(14)25)20(28)24(3)4;1-3-2;1-2/h6-9,18,21-22,25-26H,10-11H2,1-5H3;1H,2H3;1-2H3/b12-9-;;
InChIKeyMMTMLGLMXNIJNO-AGZDHKJJSA-N
MW474.60 g/mol
LogP2.01
Rot. Bonds9

About 3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne

3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne (PubChem CID 142810369) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is 3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne.

Molecular Properties

Compound Name3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne
PubChem CID142810369
Molecular FormulaC25H38N4O5
Molecular Weight474.60 g/mol
Exact Mass474.28
IUPAC Name3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne
SMILESC#CC.CC.CO/C(=C\CN(C)C)CNC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1O
InChIInChI=1S/C20H28N4O5.C3H4.C2H6/c1-23(2)10-9-12(29-5)11-21-15-16(19(27)18(15)26)22-14-8-6-7-13(17(14)25)20(28)24(3)4;1-3-2;1-2/h6-9,18,21-22,25-26H,10-11H2,1-5H3;1H,2H3;1-2H3/b12-9-;;
InChIKeyMMTMLGLMXNIJNO-AGZDHKJJSA-N
XLogP2.01
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

acetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 142180724
3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 163443091
acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810201
2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 142856752
2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 142810474
ethane;3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810318
ethane;3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180284
3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180285
3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 143076838
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329
ethane;3-[[5-(ethylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;propane
CID 142262584
3-[[2-(2-ethylbut-3-ynylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142856826

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne?
The IUPAC name of 3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne (CID 142810369) is 3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne.
What is the SMILES notation for 3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne?
The canonical SMILES for 3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne is C#CC.CC.CO/C(=C\CN(C)C)CNC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1O.
What is the InChIKey of 3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne?
The InChIKey is MMTMLGLMXNIJNO-AGZDHKJJSA-N. The full InChI is InChI=1S/C20H28N4O5.C3H4.C2H6/c1-23(2)10-9-12(29-5)11-21-15-16(19(27)18(15)26)22-14-8-6-7-13(17(14)25)20(28)24(3)4;1-3-2;1-2/h6-9,18,21-22,25-26H,10-11H2,1-5H3;1H,2H3;1-2H3/b12-9-;;.
What are the key properties of 3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne?
3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne has a molecular weight of 474.60 g/mol, XLogP of 2.01, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne is sourced from PubChem (CID 142810369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).