propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate

C16H32N4O3 — CID 111941501

IUPACpropan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate
SMILESCCN/C(=N\CCC(=O)OC(C)C)NCCC(=O)N(CC)CC
InChIInChI=1S/C16H32N4O3/c1-6-17-16(19-12-10-15(22)23-13(4)5)18-11-9-14(21)20(7-2)8-3/h13H,6-12H2,1-5H3,(H2,17,18,19)
InChIKeyDHERTKXJSPXQIV-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.14
Rot. Bonds10

About propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate

propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate (PubChem CID 111941501) has the molecular formula C16H32N4O3 and a molecular weight of 328.46 g/mol. Its IUPAC name is propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate
PubChem CID111941501
Molecular FormulaC16H32N4O3
Molecular Weight328.46 g/mol
Exact Mass328.25
IUPAC Namepropan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate
SMILESCCN/C(=N\CCC(=O)OC(C)C)NCCC(=O)N(CC)CC
InChIInChI=1S/C16H32N4O3/c1-6-17-16(19-12-10-15(22)23-13(4)5)18-11-9-14(21)20(7-2)8-3/h13H,6-12H2,1-5H3,(H2,17,18,19)
InChIKeyDHERTKXJSPXQIV-UHFFFAOYSA-N
XLogP1.14
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanoate
CID 110941130
N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941816
N,N-diethyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129261
propan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111161076
methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111941972
propan-2-yl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111178889
3-[[N'-[4-(diethylamino)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942097
N,N-diethyl-3-[[N-ethyl-N'-(2-methylsulfonylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111941788
propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide
CID 136925787
propan-2-yl 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111627085
propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate
CID 111005723
N,N-diethyl-3-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide
CID 111416899

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate (CID 111941501) is propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate is CCN/C(=N\CCC(=O)OC(C)C)NCCC(=O)N(CC)CC.
What is the InChIKey of propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate?
The InChIKey is DHERTKXJSPXQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3/c1-6-17-16(19-12-10-15(22)23-13(4)5)18-11-9-14(21)20(7-2)8-3/h13H,6-12H2,1-5H3,(H2,17,18,19).
What are the key properties of propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate?
propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate has a molecular weight of 328.46 g/mol, XLogP of 1.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propanoate is sourced from PubChem (CID 111941501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).