N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxy-N-methyl-5-(prop-2-enoylamino)benzamide

C21H21BrN2O3 — CID 166412474

IUPACN-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxy-N-methyl-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)N(C)C2CCc3cc(Br)ccc3C2)c1
InChIInChI=1S/C21H21BrN2O3/c1-3-20(26)23-16-7-9-19(25)18(12-16)21(27)24(2)17-8-5-13-10-15(22)6-4-14(13)11-17/h3-4,6-7,9-10,12,17,25H,1,5,8,11H2,2H3,(H,23,26)
InChIKeyMSKKQBFUUIYTFM-UHFFFAOYSA-N
MW429.31 g/mol
LogP3.91
Rot. Bonds4

About N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxy-N-methyl-5-(prop-2-enoylamino)benzamide

N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxy-N-methyl-5-(prop-2-enoylamino)benzamide (PubChem CID 166412474) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxy-N-methyl-5-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxy-N-methyl-5-(prop-2-enoylamino)benzamide
PubChem CID166412474
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC NameN-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxy-N-methyl-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)N(C)C2CCc3cc(Br)ccc3C2)c1
InChIInChI=1S/C21H21BrN2O3/c1-3-20(26)23-16-7-9-19(25)18(12-16)21(27)24(2)17-8-5-13-10-15(22)6-4-14(13)11-17/h3-4,6-7,9-10,12,17,25H,1,5,8,11H2,2H3,(H,23,26)
InChIKeyMSKKQBFUUIYTFM-UHFFFAOYSA-N
XLogP3.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxy-N-methyl-5-(prop-2-enoylamino)benzamide?
The IUPAC name of N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxy-N-methyl-5-(prop-2-enoylamino)benzamide (CID 166412474) is N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxy-N-methyl-5-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxy-N-methyl-5-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxy-N-methyl-5-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(O)c(C(=O)N(C)C2CCc3cc(Br)ccc3C2)c1.
What is the InChIKey of N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxy-N-methyl-5-(prop-2-enoylamino)benzamide?
The InChIKey is MSKKQBFUUIYTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-3-20(26)23-16-7-9-19(25)18(12-16)21(27)24(2)17-8-5-13-10-15(22)6-4-14(13)11-17/h3-4,6-7,9-10,12,17,25H,1,5,8,11H2,2H3,(H,23,26).
What are the key properties of N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxy-N-methyl-5-(prop-2-enoylamino)benzamide?
N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxy-N-methyl-5-(prop-2-enoylamino)benzamide has a molecular weight of 429.31 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxy-N-methyl-5-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166412474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).