3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C23H26N6O3 — CID 168558631

IUPAC3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC4=CC(=O)N(CCO)C4=O)cc3n2)cc1
InChIInChI=1S/C23H26N6O3/c1-4-27(5-2)16-6-8-17(9-7-16)29-25-19-12-15(3)18(13-20(19)26-29)24-21-14-22(31)28(10-11-30)23(21)32/h6-9,12-14,24,30H,4-5,10-11H2,1-3H3
InChIKeyJVVFULGSGKVOPX-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.23
Rot. Bonds8

About 3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168558631) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168558631
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC4=CC(=O)N(CCO)C4=O)cc3n2)cc1
InChIInChI=1S/C23H26N6O3/c1-4-27(5-2)16-6-8-17(9-7-16)29-25-19-12-15(3)18(13-20(19)26-29)24-21-14-22(31)28(10-11-30)23(21)32/h6-9,12-14,24,30H,4-5,10-11H2,1-3H3
InChIKeyJVVFULGSGKVOPX-UHFFFAOYSA-N
XLogP2.23
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
CID 2957047
1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol
CID 168639242
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 21167882
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 23095228
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-phenylbenzamide
CID 23097353
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]thiophene-2-carboxamide
CID 2211703
N-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylphenyl]acetamide
CID 168556139
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzamide
CID 168560554
1-(2-hydroxyethyl)-3-(2-methyl-5-nitroanilino)pyrrole-2,5-dione
CID 16647768
3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 21168828
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-methoxybenzamide
CID 2206028
1-(2-hydroxyethyl)-3-(2-methyl-5-propan-2-yloxyanilino)pyrrole-2,5-dione
CID 168557285

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168558631) is 3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is CCN(CC)c1ccc(-n2nc3cc(C)c(NC4=CC(=O)N(CCO)C4=O)cc3n2)cc1.
What is the InChIKey of 3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is JVVFULGSGKVOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-4-27(5-2)16-6-8-17(9-7-16)29-25-19-12-15(3)18(13-20(19)26-29)24-21-14-22(31)28(10-11-30)23(21)32/h6-9,12-14,24,30H,4-5,10-11H2,1-3H3.
What are the key properties of 3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 434.50 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168558631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).