N-(cyanomethyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide

C13H17N3O — CID 81356886

IUPACN-(cyanomethyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide
SMILESCc1ccc([C@@H](C)NCC(=O)NCC#N)cc1
InChIInChI=1S/C13H17N3O/c1-10-3-5-12(6-4-10)11(2)16-9-13(17)15-8-7-14/h3-6,11,16H,8-9H2,1-2H3,(H,15,17)/t11-/m1/s1
InChIKeyCMIYBMONKFCCMH-LLVKDONJSA-N
MW231.30 g/mol
LogP1.29
Rot. Bonds5

About N-(cyanomethyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide

N-(cyanomethyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide (PubChem CID 81356886) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide
PubChem CID81356886
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-(cyanomethyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide
SMILESCc1ccc([C@@H](C)NCC(=O)NCC#N)cc1
InChIInChI=1S/C13H17N3O/c1-10-3-5-12(6-4-10)11(2)16-9-13(17)15-8-7-14/h3-6,11,16H,8-9H2,1-2H3,(H,15,17)/t11-/m1/s1
InChIKeyCMIYBMONKFCCMH-LLVKDONJSA-N
XLogP1.29
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-2-[1-(4-methylphenyl)ethylamino]acetamide
CID 54963386
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide
CID 34698036
N-(cyanomethyl)-2-[[(1R)-1-(furan-2-yl)ethyl]amino]acetamide
CID 81400149
N,N-dimethyl-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide
CID 81355442
3-[1-(4-methylphenyl)ethylamino]-N-propan-2-ylpropanamide
CID 55098195
2-amino-N-[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]acetamide
CID 54861871
2-[1-(4-bromophenyl)ethylamino]-N-ethylacetamide
CID 43400964
N-[(1R)-1-phenylethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 7046108
N-propan-2-yl-2-[1-(4-propan-2-ylphenyl)ethylamino]acetamide
CID 43398085
N-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]acetamide
CID 28684626
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 9043932
N-ethyl-3-[1-(4-methylphenyl)ethylamino]propanamide
CID 62325873

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide (CID 81356886) is N-(cyanomethyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide is Cc1ccc([C@@H](C)NCC(=O)NCC#N)cc1.
What is the InChIKey of N-(cyanomethyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide?
The InChIKey is CMIYBMONKFCCMH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-3-5-12(6-4-10)11(2)16-9-13(17)15-8-7-14/h3-6,11,16H,8-9H2,1-2H3,(H,15,17)/t11-/m1/s1.
What are the key properties of N-(cyanomethyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide?
N-(cyanomethyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide has a molecular weight of 231.30 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide is sourced from PubChem (CID 81356886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).