N,N,2-trimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide

C20H27N3O3 — CID 71190335

IUPACN,N,2-trimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide
SMILESCc1c(Nc2c(NC(C)CC(C)C)c(=O)c2=O)cccc1C(=O)N(C)C
InChIInChI=1S/C20H27N3O3/c1-11(2)10-12(3)21-16-17(19(25)18(16)24)22-15-9-7-8-14(13(15)4)20(26)23(5)6/h7-9,11-12,21-22H,10H2,1-6H3
InChIKeyTUGXRFOWJTUNTH-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.88
Rot. Bonds7

About N,N,2-trimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide

N,N,2-trimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide (PubChem CID 71190335) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is N,N,2-trimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide.

Molecular Properties

Compound NameN,N,2-trimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide
PubChem CID71190335
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC NameN,N,2-trimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide
SMILESCc1c(Nc2c(NC(C)CC(C)C)c(=O)c2=O)cccc1C(=O)N(C)C
InChIInChI=1S/C20H27N3O3/c1-11(2)10-12(3)21-16-17(19(25)18(16)24)22-15-9-7-8-14(13(15)4)20(26)23(5)6/h7-9,11-12,21-22H,10H2,1-6H3
InChIKeyTUGXRFOWJTUNTH-UHFFFAOYSA-N
XLogP2.88
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N,N-dimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 10269833
2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 142856943
3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736181
3-[[3,4-dioxo-2-(1-phenylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10294828
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylthiophen-2-yl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735826
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735998
3-[[3,4-dioxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10110627
N,N-dimethyl-3-(4-methylpentan-2-ylamino)benzamide
CID 43725466
3-[[2-[[(1S)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736186
N,N-dimethyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide
CID 10236924
5-amino-3-[[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 89339789

Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The IUPAC name of N,N,2-trimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide (CID 71190335) is N,N,2-trimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide.
What is the SMILES notation for N,N,2-trimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The canonical SMILES for N,N,2-trimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide is Cc1c(Nc2c(NC(C)CC(C)C)c(=O)c2=O)cccc1C(=O)N(C)C.
What is the InChIKey of N,N,2-trimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The InChIKey is TUGXRFOWJTUNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-11(2)10-12(3)21-16-17(19(25)18(16)24)22-15-9-7-8-14(13(15)4)20(26)23(5)6/h7-9,11-12,21-22H,10H2,1-6H3.
What are the key properties of N,N,2-trimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide?
N,N,2-trimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide has a molecular weight of 357.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide is sourced from PubChem (CID 71190335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).