3-(1-cyanopropan-2-ylamino)-N,N-diethylbutanamide

C12H23N3O — CID 104586919

IUPAC3-(1-cyanopropan-2-ylamino)-N,N-diethylbutanamide
SMILESCCN(CC)C(=O)CC(C)NC(C)CC#N
InChIInChI=1S/C12H23N3O/c1-5-15(6-2)12(16)9-11(4)14-10(3)7-8-13/h10-11,14H,5-7,9H2,1-4H3
InChIKeyLJJMMZYATUJXDZ-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.53
Rot. Bonds7

About 3-(1-cyanopropan-2-ylamino)-N,N-diethylbutanamide

3-(1-cyanopropan-2-ylamino)-N,N-diethylbutanamide (PubChem CID 104586919) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 3-(1-cyanopropan-2-ylamino)-N,N-diethylbutanamide.

Molecular Properties

Compound Name3-(1-cyanopropan-2-ylamino)-N,N-diethylbutanamide
PubChem CID104586919
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name3-(1-cyanopropan-2-ylamino)-N,N-diethylbutanamide
SMILESCCN(CC)C(=O)CC(C)NC(C)CC#N
InChIInChI=1S/C12H23N3O/c1-5-15(6-2)12(16)9-11(4)14-10(3)7-8-13/h10-11,14H,5-7,9H2,1-4H3
InChIKeyLJJMMZYATUJXDZ-UHFFFAOYSA-N
XLogP1.53
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1-cyanopropan-2-ylamino)-N,N-diethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N,N-diethyl-3-hydroxybutanamide
CID 11542825
N-(2-cyanoethyl)-3-(ethylamino)-N-(2-methylpropyl)butanamide
CID 62837091
(3S)-3-(propan-2-ylamino)butanenitrile
CID 93383160
3-(4-methylpentan-2-ylamino)butanenitrile
CID 60914493
2-(butan-2-ylamino)-N-(2-cyanoethyl)-N-ethylacetamide
CID 60954185
N-ethyl-3-(ethylamino)-N-[2-(methylamino)-2-oxoethyl]butanamide
CID 62837362
N-[(2R)-1-cyanopropan-2-yl]acetamide
CID 55299754
N,N-diethylpropanamide;propane;propanenitrile
CID 157233507
methyl 4-(diethylamino)-2-methyl-4-oxobutanoate
CID 66561990
3-(1-methoxypropan-2-ylamino)butanenitrile
CID 60914477
2-(1-aminopropan-2-ylamino)-N,N-diethylacetamide
CID 103390839
(3R)-3-(ethylamino)butanenitrile
CID 93383163

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanopropan-2-ylamino)-N,N-diethylbutanamide?
The IUPAC name of 3-(1-cyanopropan-2-ylamino)-N,N-diethylbutanamide (CID 104586919) is 3-(1-cyanopropan-2-ylamino)-N,N-diethylbutanamide.
What is the SMILES notation for 3-(1-cyanopropan-2-ylamino)-N,N-diethylbutanamide?
The canonical SMILES for 3-(1-cyanopropan-2-ylamino)-N,N-diethylbutanamide is CCN(CC)C(=O)CC(C)NC(C)CC#N.
What is the InChIKey of 3-(1-cyanopropan-2-ylamino)-N,N-diethylbutanamide?
The InChIKey is LJJMMZYATUJXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-5-15(6-2)12(16)9-11(4)14-10(3)7-8-13/h10-11,14H,5-7,9H2,1-4H3.
What are the key properties of 3-(1-cyanopropan-2-ylamino)-N,N-diethylbutanamide?
3-(1-cyanopropan-2-ylamino)-N,N-diethylbutanamide has a molecular weight of 225.34 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanopropan-2-ylamino)-N,N-diethylbutanamide is sourced from PubChem (CID 104586919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).