2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide

C12H19N3O2 — CID 79401012

IUPAC2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide
SMILESCCC(C#N)C(=O)NCCCC(=O)NC1CC1
InChIInChI=1S/C12H19N3O2/c1-2-9(8-13)12(17)14-7-3-4-11(16)15-10-5-6-10/h9-10H,2-7H2,1H3,(H,14,17)(H,15,16)
InChIKeyWAZOJJDRETWXSN-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.71
Rot. Bonds7

About 2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide

2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide (PubChem CID 79401012) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide.

Molecular Properties

Compound Name2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide
PubChem CID79401012
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide
SMILESCCC(C#N)C(=O)NCCCC(=O)NC1CC1
InChIInChI=1S/C12H19N3O2/c1-2-9(8-13)12(17)14-7-3-4-11(16)15-10-5-6-10/h9-10H,2-7H2,1H3,(H,14,17)(H,15,16)
InChIKeyWAZOJJDRETWXSN-UHFFFAOYSA-N
XLogP0.71
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]-3-methylbutanamide
CID 79400785
4-(1-cyanopropylamino)-N-cyclopropylbutanamide
CID 79394703
(2R)-2-amino-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide
CID 79401766
N-cyclopropyl-4-(ethylcarbamothioylamino)butanamide
CID 115583406
N-cyclopropyl-4-(2-sulfanylpropanoylamino)butanamide
CID 107032147
N-cyclopropyl-4-(methylcarbamoylamino)butanamide
CID 115582642
2-amino-N-[4-(cyclopropylamino)-4-oxobutyl]-3-methylpentanamide;hydrochloride
CID 119728342
4-(carbamoylamino)-N-cyclopropylbutanamide
CID 78907158
2-cyano-N-[3-(cyclopropylamino)-3-oxopropyl]propanamide
CID 79401165
N-[4-(cyclopropylamino)-4-oxobutyl]-2-methyl-3-(methylamino)propanamide
CID 79400697
N-cyclopropyl-4-[[2-(methylamino)acetyl]amino]butanamide
CID 79400929
N-cyclopropyl-4-[3-(propan-2-ylamino)propanoylamino]butanamide
CID 79401446

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide?
The IUPAC name of 2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide (CID 79401012) is 2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide.
What is the SMILES notation for 2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide?
The canonical SMILES for 2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide is CCC(C#N)C(=O)NCCCC(=O)NC1CC1.
What is the InChIKey of 2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide?
The InChIKey is WAZOJJDRETWXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-2-9(8-13)12(17)14-7-3-4-11(16)15-10-5-6-10/h9-10H,2-7H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide?
2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide has a molecular weight of 237.30 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide is sourced from PubChem (CID 79401012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).