N-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide

C22H26N2O2 — CID 43911706

IUPACN-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)N(CCC#N)Cc2ccccc2)cc1
InChIInChI=1S/C22H26N2O2/c1-2-3-7-17-26-21-13-11-20(12-14-21)22(25)24(16-8-15-23)18-19-9-5-4-6-10-19/h4-6,9-14H,2-3,7-8,16-18H2,1H3
InChIKeyXCPCIPVOJNFCLU-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.81
Rot. Bonds10

About N-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide

N-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide (PubChem CID 43911706) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is N-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide.

Molecular Properties

Compound NameN-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide
PubChem CID43911706
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC NameN-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)N(CCC#N)Cc2ccccc2)cc1
InChIInChI=1S/C22H26N2O2/c1-2-3-7-17-26-21-13-11-20(12-14-21)22(25)24(16-8-15-23)18-19-9-5-4-6-10-19/h4-6,9-14H,2-3,7-8,16-18H2,1H3
InChIKeyXCPCIPVOJNFCLU-UHFFFAOYSA-N
XLogP4.81
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide
CID 43911723
N-benzyl-N-(2-cyanoethyl)-4-ethoxybenzamide
CID 43911691
N-benzyl-N-(2-cyanoethyl)-4-phenylmethoxybenzamide
CID 43911737
N-benzyl-N-(2-cyanoethyl)-4-(2-methylpropoxy)benzamide
CID 43911709
N-benzyl-N-[2-[benzyl-(4-propoxybenzoyl)amino]ethyl]-4-propoxybenzamide
CID 4939619
3-butoxy-N-(2-cyanoethyl)-N-(2-phenylethyl)benzamide
CID 54790506
N-benzyl-N-(2-cyanoethyl)-3-ethoxybenzamide
CID 43911736
N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide
CID 43911773
N-benzyl-N-(2-cyanoethyl)-3-phenylmethoxybenzamide
CID 43911798
N,N-bis(2-cyanoethyl)-4-(phenoxymethyl)benzamide
CID 78796248
N-benzyl-4-butoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 5126774
ethyl 3-[benzyl-(4-propoxybenzoyl)amino]propanoate
CID 43910678

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide?
The IUPAC name of N-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide (CID 43911706) is N-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide.
What is the SMILES notation for N-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide?
The canonical SMILES for N-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)N(CCC#N)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide?
The InChIKey is XCPCIPVOJNFCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-2-3-7-17-26-21-13-11-20(12-14-21)22(25)24(16-8-15-23)18-19-9-5-4-6-10-19/h4-6,9-14H,2-3,7-8,16-18H2,1H3.
What are the key properties of N-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide?
N-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide has a molecular weight of 350.46 g/mol, XLogP of 4.81, 10 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)-4-pentoxybenzamide is sourced from PubChem (CID 43911706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).