N-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide

C16H22N2O2 — CID 51087819

IUPACN-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide
SMILESCC(C)COCCC(=O)N(CC#N)Cc1ccccc1
InChIInChI=1S/C16H22N2O2/c1-14(2)13-20-11-8-16(19)18(10-9-17)12-15-6-4-3-5-7-15/h3-7,14H,8,10-13H2,1-2H3
InChIKeyZCWKTDQSCAFMJU-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.60
Rot. Bonds8

About N-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide

N-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide (PubChem CID 51087819) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide.

Molecular Properties

Compound NameN-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide
PubChem CID51087819
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide
SMILESCC(C)COCCC(=O)N(CC#N)Cc1ccccc1
InChIInChI=1S/C16H22N2O2/c1-14(2)13-20-11-8-16(19)18(10-9-17)12-15-6-4-3-5-7-15/h3-7,14H,8,10-13H2,1-2H3
InChIKeyZCWKTDQSCAFMJU-UHFFFAOYSA-N
XLogP2.60
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
CID 54916538
3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide
CID 55104706
N,N-bis(cyanomethyl)-3-phenoxypropanamide
CID 60592055
phenyl N-benzyl-N-(cyanomethyl)carbamate
CID 61357041
ethyl 2-[benzyl(3-ethoxypropanoyl)amino]acetate
CID 78925570
N-benzyl-N-(cyanomethyl)-2-piperidin-4-yloxyacetamide
CID 63875533
N-benzyl-N-(cyanomethyl)prop-2-enamide
CID 61042063
N-benzyl-N-(2-cyanoethyl)butanamide
CID 43911640
N-benzyl-N-(2-cyanoethyl)-4-(2-methylpropoxy)benzamide
CID 43911709
2-(azetidin-3-yl)-N-benzyl-N-(cyanomethyl)propanamide
CID 116676863
(E)-4-[benzyl(cyanomethyl)amino]-4-oxobut-2-enoic acid
CID 54916537
N-benzyl-N-(cyanomethyl)cyclopropanecarboxamide
CID 61035902

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide?
The IUPAC name of N-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide (CID 51087819) is N-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide.
What is the SMILES notation for N-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide?
The canonical SMILES for N-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide is CC(C)COCCC(=O)N(CC#N)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide?
The InChIKey is ZCWKTDQSCAFMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-14(2)13-20-11-8-16(19)18(10-9-17)12-15-6-4-3-5-7-15/h3-7,14H,8,10-13H2,1-2H3.
What are the key properties of N-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide?
N-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide has a molecular weight of 274.36 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide is sourced from PubChem (CID 51087819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).