2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione

C26H23N5O2 — CID 3787535

IUPAC2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione
SMILESCCN(CC)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H23N5O2/c1-3-30(4-2)18-15-13-17(14-16-18)27-23-24(31-22-12-8-7-11-21(22)28-29-31)26(33)20-10-6-5-9-19(20)25(23)32/h5-16,27H,3-4H2,1-2H3
InChIKeyDTKNTHVILHOGAN-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.64
Rot. Bonds6

About 2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione

2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione (PubChem CID 3787535) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione
PubChem CID3787535
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione
SMILESCCN(CC)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H23N5O2/c1-3-30(4-2)18-15-13-17(14-16-18)27-23-24(31-22-12-8-7-11-21(22)28-29-31)26(33)20-10-6-5-9-19(20)25(23)32/h5-16,27H,3-4H2,1-2H3
InChIKeyDTKNTHVILHOGAN-UHFFFAOYSA-N
XLogP4.64
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-1-yl)-3-(propylamino)naphthalene-1,4-dione
CID 4697714
2-[4-(diethylamino)anilino]-3-piperidin-1-ylnaphthalene-1,4-dione
CID 40524529
2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione
CID 4697720
benzotriazol-1-yl-[4-(diethylamino)phenyl]methanone
CID 690503
4-N,4-N-diethyl-1-N-(1-pentylbenzimidazol-2-yl)benzene-1,4-diamine
CID 4697855
3-[4-(diethylamino)anilino]-4-phenyl-1-propan-2-ylpyrrole-2,5-dione
CID 110594969
3-[4-(diethylamino)anilino]-1-methyl-4-phenylpyrrole-2,5-dione
CID 110594541
1-[4-[(1,4-dioxo-3-pyrrolidin-1-ylnaphthalen-2-yl)amino]phenyl]-1-(2-methoxyethyl)urea
CID 70033512
3-(diethylamino)benzo[b]phenazine-6,11-dione
CID 4080326
methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 159705780
6-N-[4-(diethylamino)phenyl]-4-N,2-dimethyl-4-N-phenylpyrimidine-4,6-diamine
CID 112877193
3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110597586

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione?
The IUPAC name of 2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione (CID 3787535) is 2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione?
The canonical SMILES for 2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione is CCN(CC)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione?
The InChIKey is DTKNTHVILHOGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-3-30(4-2)18-15-13-17(14-16-18)27-23-24(31-22-12-8-7-11-21(22)28-29-31)26(33)20-10-6-5-9-19(20)25(23)32/h5-16,27H,3-4H2,1-2H3.
What are the key properties of 2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione?
2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione has a molecular weight of 437.50 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-3-[4-(diethylamino)anilino]naphthalene-1,4-dione is sourced from PubChem (CID 3787535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).