(2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide

C15H21N3O — CID 93469866

IUPAC(2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide
SMILESCCCC[C@H](N)C(=O)N(CC#N)Cc1ccccc1
InChIInChI=1S/C15H21N3O/c1-2-3-9-14(17)15(19)18(11-10-16)12-13-7-5-4-6-8-13/h4-8,14H,2-3,9,11-12,17H2,1H3/t14-/m0/s1
InChIKeyDZDYFCVBUJAUBO-AWEZNQCLSA-N
MW259.35 g/mol
LogP2.06
Rot. Bonds7

About (2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide

(2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide (PubChem CID 93469866) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide
PubChem CID93469866
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name(2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide
SMILESCCCC[C@H](N)C(=O)N(CC#N)Cc1ccccc1
InChIInChI=1S/C15H21N3O/c1-2-3-9-14(17)15(19)18(11-10-16)12-13-7-5-4-6-8-13/h4-8,14H,2-3,9,11-12,17H2,1H3/t14-/m0/s1
InChIKeyDZDYFCVBUJAUBO-AWEZNQCLSA-N
XLogP2.06
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-benzyl-N-(cyanomethyl)butanediamide
CID 54916654
(2S)-2-amino-N-[(4-cyanophenyl)methyl]-N-propylhexanamide
CID 107144457
3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide
CID 55104706
2-amino-N-benzyl-N-(2-phenylethyl)pentanamide
CID 119264050
2-amino-N-benzyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 60938216
(2S)-2-amino-N-benzyl-N-(2-methoxyethyl)pentanamide
CID 93367288
2-amino-N-[(3-cyanophenyl)methyl]-N-methylhexanamide
CID 54870529
2-amino-N-benzyl-N-(cyclobutylmethyl)pentanamide
CID 119305518
2-(azetidin-3-yl)-N-benzyl-N-(cyanomethyl)propanamide
CID 116676863
3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide
CID 115426492
2-amino-N-[(4-cyanophenyl)methyl]-N-propylpentanamide
CID 60944200
2-amino-N-benzyl-N-ethylbutanediamide
CID 54928160

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide?
The IUPAC name of (2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide (CID 93469866) is (2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide.
What is the SMILES notation for (2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide?
The canonical SMILES for (2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide is CCCC[C@H](N)C(=O)N(CC#N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide?
The InChIKey is DZDYFCVBUJAUBO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21N3O/c1-2-3-9-14(17)15(19)18(11-10-16)12-13-7-5-4-6-8-13/h4-8,14H,2-3,9,11-12,17H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide?
(2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide has a molecular weight of 259.35 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide is sourced from PubChem (CID 93469866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).