(2R)-N-benzyl-7-cyano-2-ethyl-N-phenylheptanamide

C23H28N2O — CID 135712842

IUPAC(2R)-N-benzyl-7-cyano-2-ethyl-N-phenylheptanamide
SMILESCC[C@H](CCCCCC#N)C(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N2O/c1-2-21(15-9-3-4-12-18-24)23(26)25(22-16-10-6-11-17-22)19-20-13-7-5-8-14-20/h5-8,10-11,13-14,16-17,21H,2-4,9,12,15,19H2,1H3/t21-/m1/s1
InChIKeyIVYIKQONTVCLEI-OAQYLSRUSA-N
MW348.49 g/mol
LogP5.72
Rot. Bonds10

About (2R)-N-benzyl-7-cyano-2-ethyl-N-phenylheptanamide

(2R)-N-benzyl-7-cyano-2-ethyl-N-phenylheptanamide (PubChem CID 135712842) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is (2R)-N-benzyl-7-cyano-2-ethyl-N-phenylheptanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-7-cyano-2-ethyl-N-phenylheptanamide
PubChem CID135712842
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name(2R)-N-benzyl-7-cyano-2-ethyl-N-phenylheptanamide
SMILESCC[C@H](CCCCCC#N)C(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N2O/c1-2-21(15-9-3-4-12-18-24)23(26)25(22-16-10-6-11-17-22)19-20-13-7-5-8-14-20/h5-8,10-11,13-14,16-17,21H,2-4,9,12,15,19H2,1H3/t21-/m1/s1
InChIKeyIVYIKQONTVCLEI-OAQYLSRUSA-N
XLogP5.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-benzyl-2-bromo-N-phenylbutanamide
CID 93477428
2-(aminomethyl)-N-(2-cyanoethyl)-N-phenylpentanamide
CID 65225792
(2R)-2-amino-N-benzyl-N-phenylpropanamide
CID 54996061
7-[benzyl(methyl)amino]heptanenitrile
CID 10680989
N-(3-aminopropyl)-2-ethyl-N-phenylhexanamide
CID 43135930
N-benzyl-2-methyl-N-phenylbutanamide;ethyl(trimethyl)azanium
CID 91434931
N-(2-cyanoethyl)-2,2-dimethyl-N-phenylbutanamide
CID 62679945
2-(2-cyanoethyl)-6-phenylhexanoic acid
CID 172865631
N-benzyl-2-[cyanomethyl(methyl)amino]-N-phenylacetamide
CID 60617067
(2S)-N-(cyanomethyl)-2-cyclopentyloxy-N-phenylbutanamide
CID 97095287
N,N'-dibenzyl-N,N'-bis(2-cyanoethyl)decanediamide
CID 43911774
2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
CID 107902898

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-7-cyano-2-ethyl-N-phenylheptanamide?
The IUPAC name of (2R)-N-benzyl-7-cyano-2-ethyl-N-phenylheptanamide (CID 135712842) is (2R)-N-benzyl-7-cyano-2-ethyl-N-phenylheptanamide.
What is the SMILES notation for (2R)-N-benzyl-7-cyano-2-ethyl-N-phenylheptanamide?
The canonical SMILES for (2R)-N-benzyl-7-cyano-2-ethyl-N-phenylheptanamide is CC[C@H](CCCCCC#N)C(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-N-benzyl-7-cyano-2-ethyl-N-phenylheptanamide?
The InChIKey is IVYIKQONTVCLEI-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28N2O/c1-2-21(15-9-3-4-12-18-24)23(26)25(22-16-10-6-11-17-22)19-20-13-7-5-8-14-20/h5-8,10-11,13-14,16-17,21H,2-4,9,12,15,19H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-N-benzyl-7-cyano-2-ethyl-N-phenylheptanamide?
(2R)-N-benzyl-7-cyano-2-ethyl-N-phenylheptanamide has a molecular weight of 348.49 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-7-cyano-2-ethyl-N-phenylheptanamide is sourced from PubChem (CID 135712842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).