N-[1-(3-bromonaphthalen-1-yl)ethyl]-5-cyano-2-methylbenzamide

C21H17BrN2O — CID 171792215

IUPACN-[1-(3-bromonaphthalen-1-yl)ethyl]-5-cyano-2-methylbenzamide
SMILESCc1ccc(C#N)cc1C(=O)NC(C)c1cc(Br)cc2ccccc12
InChIInChI=1S/C21H17BrN2O/c1-13-7-8-15(12-23)9-19(13)21(25)24-14(2)20-11-17(22)10-16-5-3-4-6-18(16)20/h3-11,14H,1-2H3,(H,24,25)
InChIKeyVKCWUBNCSJHCSX-UHFFFAOYSA-N
MW393.28 g/mol
LogP5.27
Rot. Bonds3

About N-[1-(3-bromonaphthalen-1-yl)ethyl]-5-cyano-2-methylbenzamide

N-[1-(3-bromonaphthalen-1-yl)ethyl]-5-cyano-2-methylbenzamide (PubChem CID 171792215) has the molecular formula C21H17BrN2O and a molecular weight of 393.28 g/mol. Its IUPAC name is N-[1-(3-bromonaphthalen-1-yl)ethyl]-5-cyano-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3-bromonaphthalen-1-yl)ethyl]-5-cyano-2-methylbenzamide
PubChem CID171792215
Molecular FormulaC21H17BrN2O
Molecular Weight393.28 g/mol
Exact Mass392.05
IUPAC NameN-[1-(3-bromonaphthalen-1-yl)ethyl]-5-cyano-2-methylbenzamide
SMILESCc1ccc(C#N)cc1C(=O)NC(C)c1cc(Br)cc2ccccc12
InChIInChI=1S/C21H17BrN2O/c1-13-7-8-15(12-23)9-19(13)21(25)24-14(2)20-11-17(22)10-16-5-3-4-6-18(16)20/h3-11,14H,1-2H3,(H,24,25)
InChIKeyVKCWUBNCSJHCSX-UHFFFAOYSA-N
XLogP5.27
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.28
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-chloroquinolin-4-yl)ethyl]-5-cyano-2-methylbenzamide
CID 171792372
5-cyano-2-methyl-N-[(1R)-1-[2-(triazol-1-yl)quinolin-4-yl]ethyl]benzamide
CID 171792139
5-bromo-2-methyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 65311896
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylbenzamide
CID 165115788
5-bromo-N-[1-(2-chlorophenyl)ethyl]-2-methylbenzamide
CID 65311511
5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231513
5-amino-N-[1-(2-bromophenyl)ethyl]-2-methylbenzamide
CID 61291745
2,5-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]benzamide
CID 31178331
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 165116052
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-pyridin-3-ylbenzamide
CID 165116197
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(pyrrolidin-3-ylmethylamino)benzamide
CID 163231588

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromonaphthalen-1-yl)ethyl]-5-cyano-2-methylbenzamide?
The IUPAC name of N-[1-(3-bromonaphthalen-1-yl)ethyl]-5-cyano-2-methylbenzamide (CID 171792215) is N-[1-(3-bromonaphthalen-1-yl)ethyl]-5-cyano-2-methylbenzamide.
What is the SMILES notation for N-[1-(3-bromonaphthalen-1-yl)ethyl]-5-cyano-2-methylbenzamide?
The canonical SMILES for N-[1-(3-bromonaphthalen-1-yl)ethyl]-5-cyano-2-methylbenzamide is Cc1ccc(C#N)cc1C(=O)NC(C)c1cc(Br)cc2ccccc12.
What is the InChIKey of N-[1-(3-bromonaphthalen-1-yl)ethyl]-5-cyano-2-methylbenzamide?
The InChIKey is VKCWUBNCSJHCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O/c1-13-7-8-15(12-23)9-19(13)21(25)24-14(2)20-11-17(22)10-16-5-3-4-6-18(16)20/h3-11,14H,1-2H3,(H,24,25).
What are the key properties of N-[1-(3-bromonaphthalen-1-yl)ethyl]-5-cyano-2-methylbenzamide?
N-[1-(3-bromonaphthalen-1-yl)ethyl]-5-cyano-2-methylbenzamide has a molecular weight of 393.28 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromonaphthalen-1-yl)ethyl]-5-cyano-2-methylbenzamide is sourced from PubChem (CID 171792215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).