N-(4-bromo-3-methylphenyl)adamantane-2-carboxamide

C18H22BrNO — CID 78910053

IUPACN-(4-bromo-3-methylphenyl)adamantane-2-carboxamide
SMILESCc1cc(NC(=O)C2C3CC4CC(C3)CC2C4)ccc1Br
InChIInChI=1S/C18H22BrNO/c1-10-4-15(2-3-16(10)19)20-18(21)17-13-6-11-5-12(8-13)9-14(17)7-11/h2-4,11-14,17H,5-9H2,1H3,(H,20,21)
InChIKeyGJRRFFDVCHOTCL-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.77
Rot. Bonds2

About N-(4-bromo-3-methylphenyl)adamantane-2-carboxamide

N-(4-bromo-3-methylphenyl)adamantane-2-carboxamide (PubChem CID 78910053) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)adamantane-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)adamantane-2-carboxamide
PubChem CID78910053
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-(4-bromo-3-methylphenyl)adamantane-2-carboxamide
SMILESCc1cc(NC(=O)C2C3CC4CC(C3)CC2C4)ccc1Br
InChIInChI=1S/C18H22BrNO/c1-10-4-15(2-3-16(10)19)20-18(21)17-13-6-11-5-12(8-13)9-14(17)7-11/h2-4,11-14,17H,5-9H2,1H3,(H,20,21)
InChIKeyGJRRFFDVCHOTCL-UHFFFAOYSA-N
XLogP4.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-bromo-3-fluorophenyl)adamantane-2-carboxamide
CID 81098384
N-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11837843
cis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93320575
N-(4-bromo-3-methylphenyl)cyclohexanecarboxamide
CID 766715
1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea
CID 108896079
3-amino-N-(4-bromo-3-methylphenyl)cyclohexane-1-carboxamide
CID 63042324
2-N-(4-bromo-3-methylphenyl)-1-N,1-N-diethylcyclopropane-1,2-dicarboxamide
CID 109139379
1-(4-bromo-3-methylphenyl)-3-cyclopropylurea
CID 47127436
N-[4-(3-methylbutanoylamino)phenyl]adamantane-2-carboxamide
CID 55546131
(3R)-N-(4-bromo-3-methylphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 796285
1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium
CID 7536745
N-(4-bromo-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide
CID 79382988

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)adamantane-2-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)adamantane-2-carboxamide (CID 78910053) is N-(4-bromo-3-methylphenyl)adamantane-2-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)adamantane-2-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)adamantane-2-carboxamide is Cc1cc(NC(=O)C2C3CC4CC(C3)CC2C4)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)adamantane-2-carboxamide?
The InChIKey is GJRRFFDVCHOTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-10-4-15(2-3-16(10)19)20-18(21)17-13-6-11-5-12(8-13)9-14(17)7-11/h2-4,11-14,17H,5-9H2,1H3,(H,20,21).
What are the key properties of N-(4-bromo-3-methylphenyl)adamantane-2-carboxamide?
N-(4-bromo-3-methylphenyl)adamantane-2-carboxamide has a molecular weight of 348.28 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)adamantane-2-carboxamide is sourced from PubChem (CID 78910053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).