3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide

C26H28BrN5O2 — CID 17319018

IUPAC3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)c(Br)c4)cc3n2)c(C)c1
InChIInChI=1S/C26H28BrN5O2/c1-6-31(7-2)19-9-10-24(17(4)12-19)32-29-22-13-16(3)21(15-23(22)30-32)28-26(33)18-8-11-25(34-5)20(27)14-18/h8-15H,6-7H2,1-5H3,(H,28,33)
InChIKeyPLBWYYCJFJLHAU-UHFFFAOYSA-N
MW522.45 g/mol
LogP5.91
Rot. Bonds7

About 3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide

3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide (PubChem CID 17319018) has the molecular formula C26H28BrN5O2 and a molecular weight of 522.45 g/mol. Its IUPAC name is 3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
PubChem CID17319018
Molecular FormulaC26H28BrN5O2
Molecular Weight522.45 g/mol
Exact Mass521.14
IUPAC Name3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)c(Br)c4)cc3n2)c(C)c1
InChIInChI=1S/C26H28BrN5O2/c1-6-31(7-2)19-9-10-24(17(4)12-19)32-29-22-13-16(3)21(15-23(22)30-32)28-26(33)18-8-11-25(34-5)20(27)14-18/h8-15H,6-7H2,1-5H3,(H,28,33)
InChIKeyPLBWYYCJFJLHAU-UHFFFAOYSA-N
XLogP5.91
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.45
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 21212064
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]prop-2-enamide
CID 17319031
4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
CID 29094030
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide
CID 22778161
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17316885
3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17117341
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)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 17111168
2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 168522648
2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17111135
3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17316841

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide (CID 17319018) is 3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)c(Br)c4)cc3n2)c(C)c1.
What is the InChIKey of 3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide?
The InChIKey is PLBWYYCJFJLHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN5O2/c1-6-31(7-2)19-9-10-24(17(4)12-19)32-29-22-13-16(3)21(15-23(22)30-32)28-26(33)18-8-11-25(34-5)20(27)14-18/h8-15H,6-7H2,1-5H3,(H,28,33).
What are the key properties of 3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide?
3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide has a molecular weight of 522.45 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 17319018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).