2-cyano-N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]propanamide

C17H21N3O2 — CID 170263578

IUPAC2-cyano-N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]propanamide
SMILESCCN(CC)C(=O)C(C#N)Cc1cccc(CCN=C=O)c1
InChIInChI=1S/C17H21N3O2/c1-3-20(4-2)17(22)16(12-18)11-15-7-5-6-14(10-15)8-9-19-13-21/h5-7,10,16H,3-4,8-9,11H2,1-2H3
InChIKeyVOTBPRCGJCNEOU-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.12
Rot. Bonds8

About 2-cyano-N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]propanamide

2-cyano-N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]propanamide (PubChem CID 170263578) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-cyano-N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-cyano-N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]propanamide
PubChem CID170263578
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-cyano-N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]propanamide
SMILESCCN(CC)C(=O)C(C#N)Cc1cccc(CCN=C=O)c1
InChIInChI=1S/C17H21N3O2/c1-3-20(4-2)17(22)16(12-18)11-15-7-5-6-14(10-15)8-9-19-13-21/h5-7,10,16H,3-4,8-9,11H2,1-2H3
InChIKeyVOTBPRCGJCNEOU-UHFFFAOYSA-N
XLogP2.12
TPSA73.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-2-cyano-N,N-dipropylpropanamide
CID 82139574
N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]prop-2-enamide
CID 175041605
1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene
CID 89223624
2-cyano-N-(2-ethoxyethyl)-N-ethyl-3-phenylpropanamide
CID 63692537
3-(2-chloro-6-fluorophenyl)-2-cyano-N,N-diethylpropanamide
CID 82139803
2-cyano-3-(3-methoxyphenyl)-N,N-dimethylpropanamide
CID 82115986
ethyl 3-(3-chlorophenyl)-2-cyanopropanoate
CID 15946426
CID 164523807
CID 164523807
2-cyano-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-phenylpropanamide
CID 115985802
[(1R)-1-[2-[3-[3-cyano-4-(diethylamino)-2-methyl-4-oxobutyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
CID 174135808
(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid
CID 27281633
2-cyano-N-(2-cyanoethyl)-N-(2-methoxyethyl)-3-phenylpropanamide
CID 63286555

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]propanamide?
The IUPAC name of 2-cyano-N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]propanamide (CID 170263578) is 2-cyano-N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]propanamide.
What is the SMILES notation for 2-cyano-N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]propanamide?
The canonical SMILES for 2-cyano-N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]propanamide is CCN(CC)C(=O)C(C#N)Cc1cccc(CCN=C=O)c1.
What is the InChIKey of 2-cyano-N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]propanamide?
The InChIKey is VOTBPRCGJCNEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-20(4-2)17(22)16(12-18)11-15-7-5-6-14(10-15)8-9-19-13-21/h5-7,10,16H,3-4,8-9,11H2,1-2H3.
What are the key properties of 2-cyano-N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]propanamide?
2-cyano-N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]propanamide has a molecular weight of 299.37 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N,N-diethyl-3-[3-(2-isocyanatoethyl)phenyl]propanamide is sourced from PubChem (CID 170263578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).