N-(2-cyanoethyl)-2-[2-(methylamino)ethyl]benzamide

C13H17N3O — CID 113425664

IUPACN-(2-cyanoethyl)-2-[2-(methylamino)ethyl]benzamide
SMILESCNCCc1ccccc1C(=O)NCCC#N
InChIInChI=1S/C13H17N3O/c1-15-10-7-11-5-2-3-6-12(11)13(17)16-9-4-8-14/h2-3,5-6,15H,4,7,9-10H2,1H3,(H,16,17)
InChIKeyKGXORJAOGWIYDC-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.09
Rot. Bonds6

About N-(2-cyanoethyl)-2-[2-(methylamino)ethyl]benzamide

N-(2-cyanoethyl)-2-[2-(methylamino)ethyl]benzamide (PubChem CID 113425664) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[2-(methylamino)ethyl]benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[2-(methylamino)ethyl]benzamide
PubChem CID113425664
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-(2-cyanoethyl)-2-[2-(methylamino)ethyl]benzamide
SMILESCNCCc1ccccc1C(=O)NCCC#N
InChIInChI=1S/C13H17N3O/c1-15-10-7-11-5-2-3-6-12(11)13(17)16-9-4-8-14/h2-3,5-6,15H,4,7,9-10H2,1H3,(H,16,17)
InChIKeyKGXORJAOGWIYDC-UHFFFAOYSA-N
XLogP1.09
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(methylamino)ethyl]-N-pent-4-ynylbenzamide
CID 114160142
3-[[2-[2-(methylamino)ethyl]benzoyl]amino]propanoic acid
CID 71070439
2-[2-(methylamino)ethyl]benzohydrazide
CID 104547939
2-[2-(methylamino)ethyl]-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 104547416
N-(2-ethoxyethyl)-2-[2-(methylamino)ethyl]benzamide
CID 113425672
N-[2-(methanesulfonamido)ethyl]-2-[2-(methylamino)ethyl]benzamide
CID 104547460
2-[2-(methylamino)ethyl]-N-prop-2-enylbenzamide
CID 104547357
2-[2-(methylamino)ethyl]-N-(3-methylsulfonylpropyl)benzamide
CID 104547629
6-[[2-[2-(methylamino)ethyl]benzoyl]amino]hexanoic acid
CID 104547644
N-[3-(diethylamino)propyl]-2-[2-(methylamino)ethyl]benzamide
CID 104547307
N-[(4-hydroxyphenyl)methyl]-2-[2-(methylamino)ethyl]benzamide
CID 114332137
N-[2-(ethylsulfamoyl)ethyl]-2-[2-(methylamino)ethyl]benzamide
CID 106337113

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[2-(methylamino)ethyl]benzamide?
The IUPAC name of N-(2-cyanoethyl)-2-[2-(methylamino)ethyl]benzamide (CID 113425664) is N-(2-cyanoethyl)-2-[2-(methylamino)ethyl]benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[2-(methylamino)ethyl]benzamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[2-(methylamino)ethyl]benzamide is CNCCc1ccccc1C(=O)NCCC#N.
What is the InChIKey of N-(2-cyanoethyl)-2-[2-(methylamino)ethyl]benzamide?
The InChIKey is KGXORJAOGWIYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-15-10-7-11-5-2-3-6-12(11)13(17)16-9-4-8-14/h2-3,5-6,15H,4,7,9-10H2,1H3,(H,16,17).
What are the key properties of N-(2-cyanoethyl)-2-[2-(methylamino)ethyl]benzamide?
N-(2-cyanoethyl)-2-[2-(methylamino)ethyl]benzamide has a molecular weight of 231.30 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 113425664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).