N-[1-[[2-[(2-chloro-3-pyridinyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylbenzamide

C22H23ClN4O3 — CID 10296089

IUPACN-[1-[[2-[(2-chloro-3-pyridinyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(Nc2c(Nc3cccnc3Cl)c(=O)c2=O)C(C)(C)C)c1
InChIInChI=1S/C22H23ClN4O3/c1-12-7-5-8-13(11-12)20(30)27-21(22(2,3)4)26-16-15(17(28)18(16)29)25-14-9-6-10-24-19(14)23/h5-11,21,25-26H,1-4H3,(H,27,30)
InChIKeyYNIIXBAQLUVQIU-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.60
Rot. Bonds6

About N-[1-[[2-[(2-chloro-3-pyridinyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylbenzamide

N-[1-[[2-[(2-chloro-3-pyridinyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylbenzamide (PubChem CID 10296089) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is N-[1-[[2-[(2-chloro-3-pyridinyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[[2-[(2-chloro-3-pyridinyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylbenzamide
PubChem CID10296089
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC NameN-[1-[[2-[(2-chloro-3-pyridinyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(Nc2c(Nc3cccnc3Cl)c(=O)c2=O)C(C)(C)C)c1
InChIInChI=1S/C22H23ClN4O3/c1-12-7-5-8-13(11-12)20(30)27-21(22(2,3)4)26-16-15(17(28)18(16)29)25-14-9-6-10-24-19(14)23/h5-11,21,25-26H,1-4H3,(H,27,30)
InChIKeyYNIIXBAQLUVQIU-UHFFFAOYSA-N
XLogP3.60
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[(1R)-2,2,2-trichloro-1-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 7060501
5-bromo-N-[1-[[3,4-dioxo-2-(pyridin-3-ylamino)cyclobuten-1-yl]amino]-2,2-dimethylpropyl]pyridine-3-carboxamide
CID 18379713
2-chloro-N-(2,4,6-trimethylphenyl)pyridin-3-amine
CID 166451926
3-[(2-chloro-3-pyridinyl)amino]benzoic acid
CID 71564651
3-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94665537
3-methyl-N-(3-methylbutan-2-yl)benzamide
CID 18712138
3-chloro-N-(2-chloro-3-pyridinyl)-5-methylbenzamide
CID 103773111
N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide
CID 27340129
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1106788
2-amino-N-(2-chloro-3-pyridinyl)-4-methylbenzamide
CID 14209972
3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide
CID 4231231
N-[(1S)-2,2,2-trichloro-1-(2,5-dimethylanilino)ethyl]pyridine-2-carboxamide
CID 1106857

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-[(2-chloro-3-pyridinyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylbenzamide?
The IUPAC name of N-[1-[[2-[(2-chloro-3-pyridinyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylbenzamide (CID 10296089) is N-[1-[[2-[(2-chloro-3-pyridinyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[[2-[(2-chloro-3-pyridinyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylbenzamide?
The canonical SMILES for N-[1-[[2-[(2-chloro-3-pyridinyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylbenzamide is Cc1cccc(C(=O)NC(Nc2c(Nc3cccnc3Cl)c(=O)c2=O)C(C)(C)C)c1.
What is the InChIKey of N-[1-[[2-[(2-chloro-3-pyridinyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylbenzamide?
The InChIKey is YNIIXBAQLUVQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-12-7-5-8-13(11-12)20(30)27-21(22(2,3)4)26-16-15(17(28)18(16)29)25-14-9-6-10-24-19(14)23/h5-11,21,25-26H,1-4H3,(H,27,30).
What are the key properties of N-[1-[[2-[(2-chloro-3-pyridinyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylbenzamide?
N-[1-[[2-[(2-chloro-3-pyridinyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylbenzamide has a molecular weight of 426.90 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-[(2-chloro-3-pyridinyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-3-methylbenzamide is sourced from PubChem (CID 10296089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).