3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C22H30N4O4 — CID 20795612

IUPAC3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC(C)NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C22H30N4O4/c1-13(2)23-17-18(22(30)26(21(17)29)14-9-6-5-7-10-14)24-16-12-8-11-15(19(16)27)20(28)25(3)4/h8,11-14,23-24,27H,5-7,9-10H2,1-4H3
InChIKeyLMISGUQNSNDAST-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.42
Rot. Bonds6

About 3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 20795612) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID20795612
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC(C)NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C22H30N4O4/c1-13(2)23-17-18(22(30)26(21(17)29)14-9-6-5-7-10-14)24-16-12-8-11-15(19(16)27)20(28)25(3)4/h8,11-14,23-24,27H,5-7,9-10H2,1-4H3
InChIKeyLMISGUQNSNDAST-UHFFFAOYSA-N
XLogP2.42
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-cyclohexyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795608
3-[[1-benzyl-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1-cyclohexyl-2,5-dioxo-4-[[(1R)-1-phenylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 158188437
3-[[4-(cyclopentylamino)-1-ethyl-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795735
3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736720
3-[[2-cyclohexyl-5-(cyclopentylamino)-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772656
3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen
CID 158036491
3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772773
3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795719
3-chloro-1-cyclohexyl-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]pyrrole-2,5-dione
CID 20795749
3-[[2-cyclohexyl-5-[1-(furan-2-yl)propylamino]-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772652
2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide
CID 20795558
3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736015

Frequently Asked Questions

What is the IUPAC name of 3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 20795612) is 3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC(C)NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is LMISGUQNSNDAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-13(2)23-17-18(22(30)26(21(17)29)14-9-6-5-7-10-14)24-16-12-8-11-15(19(16)27)20(28)25(3)4/h8,11-14,23-24,27H,5-7,9-10H2,1-4H3.
What are the key properties of 3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 414.51 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 20795612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).