N-benzyl-N-(2-cyanoethyl)-2-(3-methylbutoxy)benzamide

C22H26N2O2 — CID 43911713

IUPACN-benzyl-N-(2-cyanoethyl)-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccccc1C(=O)N(CCC#N)Cc1ccccc1
InChIInChI=1S/C22H26N2O2/c1-18(2)13-16-26-21-12-7-6-11-20(21)22(25)24(15-8-14-23)17-19-9-4-3-5-10-19/h3-7,9-12,18H,8,13,15-17H2,1-2H3
InChIKeyRQQJTMKPDQGJAK-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.67
Rot. Bonds9

About N-benzyl-N-(2-cyanoethyl)-2-(3-methylbutoxy)benzamide

N-benzyl-N-(2-cyanoethyl)-2-(3-methylbutoxy)benzamide (PubChem CID 43911713) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is N-benzyl-N-(2-cyanoethyl)-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-benzyl-N-(2-cyanoethyl)-2-(3-methylbutoxy)benzamide
PubChem CID43911713
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC NameN-benzyl-N-(2-cyanoethyl)-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccccc1C(=O)N(CCC#N)Cc1ccccc1
InChIInChI=1S/C22H26N2O2/c1-18(2)13-16-26-21-12-7-6-11-20(21)22(25)24(15-8-14-23)17-19-9-4-3-5-10-19/h3-7,9-12,18H,8,13,15-17H2,1-2H3
InChIKeyRQQJTMKPDQGJAK-UHFFFAOYSA-N
XLogP4.67
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-bis(2-cyanoethyl)-2-ethoxybenzamide
CID 2207652
N-benzyl-2-chloro-N-(2-cyanoethyl)benzamide
CID 43911621
N-benzyl-N-(2-cyanoethyl)-4-(2-methylpropoxy)benzamide
CID 43911709
N-benzyl-N-[2-[benzyl-[2-(2-phenoxyethoxy)benzoyl]amino]ethyl]-2-(2-phenoxyethoxy)benzamide
CID 4954876
N-(2-cyanoethyl)-N-(2-phenylethyl)-2-phenylmethoxybenzamide
CID 54790711
N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 43912041
N-benzyl-N-(2-cyanoethyl)-4-ethoxybenzamide
CID 43911691
N-(2-cyanoethyl)-2-ethoxy-N-phenylbenzamide
CID 24694454
N-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide
CID 43911706
N-benzyl-N-(2-cyanoethyl)-4-phenylmethoxybenzamide
CID 43911737
N-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide
CID 43911723
2-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzamide
CID 60654639

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-cyanoethyl)-2-(3-methylbutoxy)benzamide?
The IUPAC name of N-benzyl-N-(2-cyanoethyl)-2-(3-methylbutoxy)benzamide (CID 43911713) is N-benzyl-N-(2-cyanoethyl)-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-benzyl-N-(2-cyanoethyl)-2-(3-methylbutoxy)benzamide?
The canonical SMILES for N-benzyl-N-(2-cyanoethyl)-2-(3-methylbutoxy)benzamide is CC(C)CCOc1ccccc1C(=O)N(CCC#N)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-cyanoethyl)-2-(3-methylbutoxy)benzamide?
The InChIKey is RQQJTMKPDQGJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-18(2)13-16-26-21-12-7-6-11-20(21)22(25)24(15-8-14-23)17-19-9-4-3-5-10-19/h3-7,9-12,18H,8,13,15-17H2,1-2H3.
What are the key properties of N-benzyl-N-(2-cyanoethyl)-2-(3-methylbutoxy)benzamide?
N-benzyl-N-(2-cyanoethyl)-2-(3-methylbutoxy)benzamide has a molecular weight of 350.46 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-cyanoethyl)-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 43911713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).