N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide

C25H27N5O — CID 2957047

IUPACN-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4C)cc3n2)cc1
InChIInChI=1S/C25H27N5O/c1-5-29(6-2)19-11-13-20(14-12-19)30-27-23-15-18(4)22(16-24(23)28-30)26-25(31)21-10-8-7-9-17(21)3/h7-16H,5-6H2,1-4H3,(H,26,31)
InChIKeyAQIHDEYRJWMSDQ-UHFFFAOYSA-N
MW413.53 g/mol
LogP5.14
Rot. Bonds6

About N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide

N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide (PubChem CID 2957047) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
PubChem CID2957047
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC NameN-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4C)cc3n2)cc1
InChIInChI=1S/C25H27N5O/c1-5-29(6-2)19-11-13-20(14-12-19)30-27-23-15-18(4)22(16-24(23)28-30)26-25(31)21-10-8-7-9-17(21)3/h7-16H,5-6H2,1-4H3,(H,26,31)
InChIKeyAQIHDEYRJWMSDQ-UHFFFAOYSA-N
XLogP5.14
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 21167882
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-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-methoxybenzamide
CID 2206028
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 23095228
2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide
CID 3820209
2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
CID 17111155
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide
CID 3552988
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide
CID 3681711
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2977283
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 21168897
2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 1370817

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide?
The IUPAC name of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide (CID 2957047) is N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide?
The canonical SMILES for N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4C)cc3n2)cc1.
What is the InChIKey of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide?
The InChIKey is AQIHDEYRJWMSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-5-29(6-2)19-11-13-20(14-12-19)30-27-23-15-18(4)22(16-24(23)28-30)26-25(31)21-10-8-7-9-17(21)3/h7-16H,5-6H2,1-4H3,(H,26,31).
What are the key properties of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide?
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide has a molecular weight of 413.53 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide is sourced from PubChem (CID 2957047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).