acetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide

C24H40N4O5 — CID 142180724

IUPACacetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
SMILESC#C.CC.CC.CC.CNC(=O)CNC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1O
InChIInChI=1S/C16H20N4O5.3C2H6.C2H2/c1-17-10(21)7-18-11-12(15(24)14(11)23)19-9-6-4-5-8(13(9)22)16(25)20(2)3;4*1-2/h4-6,14,18-19,22-23H,7H2,1-3H3,(H,17,21);3*1-2H3;1-2H
InChIKeyDAKLJENOGXQBGS-UHFFFAOYSA-N
MW464.61 g/mol
LogP2.32
Rot. Bonds6

About acetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide

acetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide (PubChem CID 142180724) has the molecular formula C24H40N4O5 and a molecular weight of 464.61 g/mol. Its IUPAC name is acetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Nameacetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
PubChem CID142180724
Molecular FormulaC24H40N4O5
Molecular Weight464.61 g/mol
Exact Mass464.30
IUPAC Nameacetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
SMILESC#C.CC.CC.CC.CNC(=O)CNC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1O
InChIInChI=1S/C16H20N4O5.3C2H6.C2H2/c1-17-10(21)7-18-11-12(15(24)14(11)23)19-9-6-4-5-8(13(9)22)16(25)20(2)3;4*1-2/h4-6,14,18-19,22-23H,7H2,1-3H3,(H,17,21);3*1-2H3;1-2H
InChIKeyDAKLJENOGXQBGS-UHFFFAOYSA-N
XLogP2.32
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 163443091
2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 142856752
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
2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 142810474
acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810201
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-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795719
ethane;3-[[2-(furan-2-ylmethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180440

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of acetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide (CID 142180724) is acetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for acetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for acetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide is C#C.CC.CC.CC.CNC(=O)CNC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1O.
What is the InChIKey of acetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is DAKLJENOGXQBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5.3C2H6.C2H2/c1-17-10(21)7-18-11-12(15(24)14(11)23)19-9-6-4-5-8(13(9)22)16(25)20(2)3;4*1-2/h4-6,14,18-19,22-23H,7H2,1-3H3,(H,17,21);3*1-2H3;1-2H.
What are the key properties of acetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?
acetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 464.61 g/mol, XLogP of 2.32, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 142180724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).