N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C26H27N5O3 — CID 2977283

IUPACN-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1
InChIInChI=1S/C26H27N5O3/c1-4-30(5-2)19-7-9-20(10-8-19)31-28-22-14-17(3)21(16-23(22)29-31)27-26(32)18-6-11-24-25(15-18)34-13-12-33-24/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,27,32)
InChIKeyXTNGWDOPIDMLEM-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.60
Rot. Bonds6

About N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 2977283) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID2977283
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC NameN-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1
InChIInChI=1S/C26H27N5O3/c1-4-30(5-2)19-7-9-20(10-8-19)31-28-22-14-17(3)21(16-23(22)29-31)27-26(32)18-6-11-24-25(15-18)34-13-12-33-24/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,27,32)
InChIKeyXTNGWDOPIDMLEM-UHFFFAOYSA-N
XLogP4.60
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3142179
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-phenylbenzamide
CID 23097353
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-methoxybenzamide
CID 2206028
N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 1296893
3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide
CID 23097612
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
CID 2957047
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide
CID 3681711
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 21167882
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]thiophene-2-carboxamide
CID 2211703
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 23095228
3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 21168828
2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide
CID 3820209

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 2977283) is N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1.
What is the InChIKey of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is XTNGWDOPIDMLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-4-30(5-2)19-7-9-20(10-8-19)31-28-22-14-17(3)21(16-23(22)29-31)27-26(32)18-6-11-24-25(15-18)34-13-12-33-24/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,27,32).
What are the key properties of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 2977283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).