N-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide

C11H21N3O — CID 60850594

IUPACN-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)N(C)CCC#N
InChIInChI=1S/C11H21N3O/c1-10(2)13-8-4-6-11(15)14(3)9-5-7-12/h10,13H,4-6,8-9H2,1-3H3
InChIKeyIDSYQAZPOCNGAH-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.14
Rot. Bonds7

About N-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide

N-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide (PubChem CID 60850594) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide
PubChem CID60850594
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC NameN-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)N(C)CCC#N
InChIInChI=1S/C11H21N3O/c1-10(2)13-8-4-6-11(15)14(3)9-5-7-12/h10,13H,4-6,8-9H2,1-3H3
InChIKeyIDSYQAZPOCNGAH-UHFFFAOYSA-N
XLogP1.14
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-N-methyl-4-(methylamino)butanamide
CID 60841865
N-methyl-N-pentyl-4-(propan-2-ylamino)butanamide
CID 60850238
N-(2-hydroxypropyl)-N-methyl-4-(propan-2-ylamino)butanamide
CID 62334150
N-(cyclopropylmethyl)-N-methyl-4-(propan-2-ylamino)butanamide
CID 60946402
N-methyl-N-[4-(propan-2-ylamino)butyl]butanamide
CID 169214766
N-(2-cyanoethyl)-N-methyl-3-[methyl(2-methylpropyl)amino]propanamide
CID 43289053
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856
N-methyl-N-(2-methylpropyl)-5-(propan-2-ylamino)pentanamide
CID 165153495
(2S)-2-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]amino]propanoic acid
CID 83194395
5-amino-N-(2-cyanoethyl)-N,4-dimethylpentanamide
CID 82017217
4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide
CID 78796616
N-(2-cyanoethyl)-4-(methylamino)-N-propan-2-ylbutanamide
CID 60841146

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide (CID 60850594) is N-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide is CC(C)NCCCC(=O)N(C)CCC#N.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide?
The InChIKey is IDSYQAZPOCNGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-10(2)13-8-4-6-11(15)14(3)9-5-7-12/h10,13H,4-6,8-9H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide?
N-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide has a molecular weight of 211.31 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide is sourced from PubChem (CID 60850594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).