ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate

C13H24N2O3 — CID 79394631

IUPACethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate
SMILESCCOC(=O)C(CC)NCCCC(=O)NC1CC1
InChIInChI=1S/C13H24N2O3/c1-3-11(13(17)18-4-2)14-9-5-6-12(16)15-10-7-8-10/h10-11,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyXWTWJZVXEUBPAG-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.98
Rot. Bonds9

About ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate

ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate (PubChem CID 79394631) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate
PubChem CID79394631
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nameethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate
SMILESCCOC(=O)C(CC)NCCCC(=O)NC1CC1
InChIInChI=1S/C13H24N2O3/c1-3-11(13(17)18-4-2)14-9-5-6-12(16)15-10-7-8-10/h10-11,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyXWTWJZVXEUBPAG-UHFFFAOYSA-N
XLogP0.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64670192
ethyl 3-[[4-(cyclopropylamino)-4-oxobutyl]amino]propanoate
CID 79393885
N-cyclopropyl-4-(hexan-2-ylamino)butanamide
CID 79394095
ethyl 2-[(5-amino-5-oxopentyl)amino]butanoate
CID 106237052
4-(1-cyanopropylamino)-N-cyclopropylbutanamide
CID 79394703
N-cyclopropyl-4-(1-cyclopropylethylamino)butanamide
CID 79394178
ethyl 2-(propylamino)butanoate
CID 60795885
(2R)-2-amino-N-[4-(cyclopropylamino)-4-oxobutyl]butanamide
CID 79401766
N-cyclopropyl-4-(propylamino)butanamide
CID 79394678
N-cyclopropyl-4-(nonan-2-ylamino)butanamide
CID 79394259
N-cyclopropyl-4-[[1-oxo-1-(pentan-3-ylamino)propan-2-yl]amino]butanamide
CID 79393960
2-amino-N-[4-(cyclopropylamino)-4-oxobutyl]-3-methylpentanamide;hydrochloride
CID 119728342

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate?
The IUPAC name of ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate (CID 79394631) is ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate.
What is the SMILES notation for ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate?
The canonical SMILES for ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate is CCOC(=O)C(CC)NCCCC(=O)NC1CC1.
What is the InChIKey of ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate?
The InChIKey is XWTWJZVXEUBPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-11(13(17)18-4-2)14-9-5-6-12(16)15-10-7-8-10/h10-11,14H,3-9H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate?
ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate has a molecular weight of 256.35 g/mol, XLogP of 0.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate is sourced from PubChem (CID 79394631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).