N-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide

C16H22N2O — CID 95329458

IUPACN-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide
SMILESC[C@@H](CC#N)N(C)C(=O)CC(C)(C)c1ccccc1
InChIInChI=1S/C16H22N2O/c1-13(10-11-17)18(4)15(19)12-16(2,3)14-8-6-5-7-9-14/h5-9,13H,10,12H2,1-4H3/t13-/m0/s1
InChIKeyDORKVEWQFULIFG-ZDUSSCGKSA-N
MW258.37 g/mol
LogP3.11
Rot. Bonds5

About N-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide

N-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide (PubChem CID 95329458) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is N-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide
PubChem CID95329458
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC NameN-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide
SMILESC[C@@H](CC#N)N(C)C(=O)CC(C)(C)c1ccccc1
InChIInChI=1S/C16H22N2O/c1-13(10-11-17)18(4)15(19)12-16(2,3)14-8-6-5-7-9-14/h5-9,13H,10,12H2,1-4H3/t13-/m0/s1
InChIKeyDORKVEWQFULIFG-ZDUSSCGKSA-N
XLogP3.11
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 63223027
(2R)-2-amino-N-(1-cyanopropan-2-yl)-N-methyl-2-phenylacetamide
CID 55174347
N-(1-cyanopropan-2-yl)-2-hydroxy-N-methyl-2-phenylacetamide
CID 103687130
N-(1-cyanopropan-2-yl)-3-methoxy-N,3-dimethylbutanamide
CID 103020178
4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 63223026
N-(1-cyanopropan-2-yl)-N-methyl-2-(2-methylphenyl)acetamide
CID 63224539
2-(2-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
CID 63222105
1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate
CID 63225006
3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
CID 103746494
2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid
CID 115985474
3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide
CID 104502599

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide?
The IUPAC name of N-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide (CID 95329458) is N-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide.
What is the SMILES notation for N-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide?
The canonical SMILES for N-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide is C[C@@H](CC#N)N(C)C(=O)CC(C)(C)c1ccccc1.
What is the InChIKey of N-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide?
The InChIKey is DORKVEWQFULIFG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13(10-11-17)18(4)15(19)12-16(2,3)14-8-6-5-7-9-14/h5-9,13H,10,12H2,1-4H3/t13-/m0/s1.
What are the key properties of N-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide?
N-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide has a molecular weight of 258.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide is sourced from PubChem (CID 95329458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).