N-[3-[[(1S)-1-cyanopropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide

C12H21N3O2 — CID 95637464

IUPACN-[3-[[(1S)-1-cyanopropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
SMILESCC[C@@H](C#N)NC(=O)CCNC(=O)C(C)(C)C
InChIInChI=1S/C12H21N3O2/c1-5-9(8-13)15-10(16)6-7-14-11(17)12(2,3)4/h9H,5-7H2,1-4H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyUTGGYDWOHSXMOD-VIFPVBQESA-N
MW239.32 g/mol
LogP0.96
Rot. Bonds5

About N-[3-[[(1S)-1-cyanopropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide

N-[3-[[(1S)-1-cyanopropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide (PubChem CID 95637464) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is N-[3-[[(1S)-1-cyanopropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[[(1S)-1-cyanopropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
PubChem CID95637464
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC NameN-[3-[[(1S)-1-cyanopropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
SMILESCC[C@@H](C#N)NC(=O)CCNC(=O)C(C)(C)C
InChIInChI=1S/C12H21N3O2/c1-5-9(8-13)15-10(16)6-7-14-11(17)12(2,3)4/h9H,5-7H2,1-4H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyUTGGYDWOHSXMOD-VIFPVBQESA-N
XLogP0.96
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanopropyl)-3,3,3-trifluoropropanamide
CID 61118868
N-(1-cyanopropyl)heptanamide
CID 115605228
(2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 61143118
N-[4-(1-hydroxybutan-2-ylamino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 43417934
4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid
CID 43171415
3-[[3-(2,2-dimethylpropanoylamino)propanoylamino]methyl]pentanoic acid
CID 81065507
N-(1-cyanobutyl)-2,2-dimethylpropanamide
CID 61119497
2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-methylbutanoic acid
CID 79792553
2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid
CID 62479125
tert-butyl (2R)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate
CID 80998758
3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide
CID 95286071
N-[3-(2-aminoethylamino)-3-oxopropyl]-2,2-dimethylpropanamide
CID 119382533

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1S)-1-cyanopropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[[(1S)-1-cyanopropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide (CID 95637464) is N-[3-[[(1S)-1-cyanopropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[[(1S)-1-cyanopropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[[(1S)-1-cyanopropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide is CC[C@@H](C#N)NC(=O)CCNC(=O)C(C)(C)C.
What is the InChIKey of N-[3-[[(1S)-1-cyanopropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide?
The InChIKey is UTGGYDWOHSXMOD-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-9(8-13)15-10(16)6-7-14-11(17)12(2,3)4/h9H,5-7H2,1-4H3,(H,14,17)(H,15,16)/t9-/m0/s1.
What are the key properties of N-[3-[[(1S)-1-cyanopropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide?
N-[3-[[(1S)-1-cyanopropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide has a molecular weight of 239.32 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1S)-1-cyanopropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 95637464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).