6-bromo-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-2H-benzotriazole-4-carboxamide

C20H23BrN6O — CID 166180129

IUPAC6-bromo-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-2H-benzotriazole-4-carboxamide
SMILESCN1CCC(N(C)c2ccc(NC(=O)c3cc(Br)cc4n[nH]nc34)cc2)CC1
InChIInChI=1S/C20H23BrN6O/c1-26-9-7-16(8-10-26)27(2)15-5-3-14(4-6-15)22-20(28)17-11-13(21)12-18-19(17)24-25-23-18/h3-6,11-12,16H,7-10H2,1-2H3,(H,22,28)(H,23,24,25)
InChIKeyPVWQAVBJPILTGP-UHFFFAOYSA-N
MW443.35 g/mol
LogP3.50
Rot. Bonds4

About 6-bromo-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-2H-benzotriazole-4-carboxamide

6-bromo-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-2H-benzotriazole-4-carboxamide (PubChem CID 166180129) has the molecular formula C20H23BrN6O and a molecular weight of 443.35 g/mol. Its IUPAC name is 6-bromo-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-2H-benzotriazole-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-2H-benzotriazole-4-carboxamide
PubChem CID166180129
Molecular FormulaC20H23BrN6O
Molecular Weight443.35 g/mol
Exact Mass442.11
IUPAC Name6-bromo-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-2H-benzotriazole-4-carboxamide
SMILESCN1CCC(N(C)c2ccc(NC(=O)c3cc(Br)cc4n[nH]nc34)cc2)CC1
InChIInChI=1S/C20H23BrN6O/c1-26-9-7-16(8-10-26)27(2)15-5-3-14(4-6-15)22-20(28)17-11-13(21)12-18-19(17)24-25-23-18/h3-6,11-12,16H,7-10H2,1-2H3,(H,22,28)(H,23,24,25)
InChIKeyPVWQAVBJPILTGP-UHFFFAOYSA-N
XLogP3.50
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-2H-benzotriazole-4-carboxamide?
The IUPAC name of 6-bromo-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-2H-benzotriazole-4-carboxamide (CID 166180129) is 6-bromo-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-2H-benzotriazole-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-2H-benzotriazole-4-carboxamide?
The canonical SMILES for 6-bromo-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-2H-benzotriazole-4-carboxamide is CN1CCC(N(C)c2ccc(NC(=O)c3cc(Br)cc4n[nH]nc34)cc2)CC1.
What is the InChIKey of 6-bromo-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-2H-benzotriazole-4-carboxamide?
The InChIKey is PVWQAVBJPILTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O/c1-26-9-7-16(8-10-26)27(2)15-5-3-14(4-6-15)22-20(28)17-11-13(21)12-18-19(17)24-25-23-18/h3-6,11-12,16H,7-10H2,1-2H3,(H,22,28)(H,23,24,25).
What are the key properties of 6-bromo-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-2H-benzotriazole-4-carboxamide?
6-bromo-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-2H-benzotriazole-4-carboxamide has a molecular weight of 443.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-2H-benzotriazole-4-carboxamide is sourced from PubChem (CID 166180129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).