diamino 2-[4-(diethylamino)butyl]propanedioate;piperidine

C16H34N4O4 — CID 139667148

IUPACdiamino 2-[4-(diethylamino)butyl]propanedioate;piperidine
SMILESC1CCNCC1.CCN(CC)CCCCC(C(=O)ON)C(=O)ON
InChIInChI=1S/C11H23N3O4.C5H11N/c1-3-14(4-2)8-6-5-7-9(10(15)17-12)11(16)18-13;1-2-4-6-5-3-1/h9H,3-8,12-13H2,1-2H3;6H,1-5H2
InChIKeyGWVGCNFJCBCNOG-UHFFFAOYSA-N
MW346.47 g/mol
LogP0.71
Rot. Bonds9

About diamino 2-[4-(diethylamino)butyl]propanedioate;piperidine

diamino 2-[4-(diethylamino)butyl]propanedioate;piperidine (PubChem CID 139667148) has the molecular formula C16H34N4O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is diamino 2-[4-(diethylamino)butyl]propanedioate;piperidine.

Molecular Properties

Compound Namediamino 2-[4-(diethylamino)butyl]propanedioate;piperidine
PubChem CID139667148
Molecular FormulaC16H34N4O4
Molecular Weight346.47 g/mol
Exact Mass346.26
IUPAC Namediamino 2-[4-(diethylamino)butyl]propanedioate;piperidine
SMILESC1CCNCC1.CCN(CC)CCCCC(C(=O)ON)C(=O)ON
InChIInChI=1S/C11H23N3O4.C5H11N/c1-3-14(4-2)8-6-5-7-9(10(15)17-12)11(16)18-13;1-2-4-6-5-3-1/h9H,3-8,12-13H2,1-2H3;6H,1-5H2
InChIKeyGWVGCNFJCBCNOG-UHFFFAOYSA-N
XLogP0.71
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diamino 2-[4-(diethylamino)butyl]propanedioate;piperidine?
The IUPAC name of diamino 2-[4-(diethylamino)butyl]propanedioate;piperidine (CID 139667148) is diamino 2-[4-(diethylamino)butyl]propanedioate;piperidine.
What is the SMILES notation for diamino 2-[4-(diethylamino)butyl]propanedioate;piperidine?
The canonical SMILES for diamino 2-[4-(diethylamino)butyl]propanedioate;piperidine is C1CCNCC1.CCN(CC)CCCCC(C(=O)ON)C(=O)ON.
What is the InChIKey of diamino 2-[4-(diethylamino)butyl]propanedioate;piperidine?
The InChIKey is GWVGCNFJCBCNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O4.C5H11N/c1-3-14(4-2)8-6-5-7-9(10(15)17-12)11(16)18-13;1-2-4-6-5-3-1/h9H,3-8,12-13H2,1-2H3;6H,1-5H2.
What are the key properties of diamino 2-[4-(diethylamino)butyl]propanedioate;piperidine?
diamino 2-[4-(diethylamino)butyl]propanedioate;piperidine has a molecular weight of 346.47 g/mol, XLogP of 0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diamino 2-[4-(diethylamino)butyl]propanedioate;piperidine is sourced from PubChem (CID 139667148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).