N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide

C19H19BrN2O2 — CID 43911773

IUPACN-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N(CCC#N)Cc2ccccc2)cc1Br
InChIInChI=1S/C19H19BrN2O2/c1-2-24-18-10-9-16(13-17(18)20)19(23)22(12-6-11-21)14-15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,12,14H2,1H3
InChIKeyNFMSIYGPARKWRW-UHFFFAOYSA-N
MW387.28 g/mol
LogP4.40
Rot. Bonds7

About N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide

N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide (PubChem CID 43911773) has the molecular formula C19H19BrN2O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide.

Molecular Properties

Compound NameN-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide
PubChem CID43911773
Molecular FormulaC19H19BrN2O2
Molecular Weight387.28 g/mol
Exact Mass386.06
IUPAC NameN-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N(CCC#N)Cc2ccccc2)cc1Br
InChIInChI=1S/C19H19BrN2O2/c1-2-24-18-10-9-16(13-17(18)20)19(23)22(12-6-11-21)14-15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,12,14H2,1H3
InChIKeyNFMSIYGPARKWRW-UHFFFAOYSA-N
XLogP4.40
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-(2-cyanoethyl)-4-ethoxybenzamide
CID 43911691
N-benzyl-N-(2-cyanoethyl)-3-ethoxybenzamide
CID 43911736
N,N-dibenzyl-3,4-diethoxybenzamide
CID 73441726
N-benzyl-N-(2-cyanoethyl)-4-phenylmethoxybenzamide
CID 43911737
N-benzyl-3-bromo-N-ethyl-4-methoxybenzamide
CID 60660630
N-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide
CID 43911706
N,N-dibenzyl-3-ethoxy-4-methoxybenzamide
CID 55334507
N-benzyl-N-(2-cyanoethyl)-3-phenylmethoxybenzamide
CID 43911798
3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 99148421
N-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide
CID 43911723
N-benzyl-N-(2-cyanoethyl)-4-(2-methylpropoxy)benzamide
CID 43911709
N-benzyl-3-butan-2-yloxy-N-(2-cyanoethyl)benzamide
CID 43911799

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide?
The IUPAC name of N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide (CID 43911773) is N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide.
What is the SMILES notation for N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide?
The canonical SMILES for N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide is CCOc1ccc(C(=O)N(CCC#N)Cc2ccccc2)cc1Br.
What is the InChIKey of N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide?
The InChIKey is NFMSIYGPARKWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2/c1-2-24-18-10-9-16(13-17(18)20)19(23)22(12-6-11-21)14-15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,12,14H2,1H3.
What are the key properties of N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide?
N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide has a molecular weight of 387.28 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide is sourced from PubChem (CID 43911773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).